Methyl anthranilate reaction was done with 2-methylphenyl isothiocyanate to synthesize the ligand 3-(2methylphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one HL which adopted thione tautomeric form. It was first converted into the respective sodium thiolate [C15H11N2OSNa] NaL, which was subsequently utilized in a reaction with cadmium chloride. This reaction resulted in the creation of complex I , which then reacted with ophenanthroline to form complex [C42H30CdN6O2S2,2(C2H6O)] II . Crystal structure of the compounds HL and II was determined by single crystal XRD analysis. The asymmetric unit of HL composed of two molecules that were different relative to crystallography. The distinction between the molecules was characterized by the dihedral angle between 2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one and toluene in each molecule. In coordination sphere of cadmium complex II , bond lengths and bond angles indicated that highly distorted octahedral geometry was formed. The stabilization of the supramolecular assembly of both compounds was influenced by various intermolecular interactions, which were investigated through Hirshfeld surface analysis. Using NMR spectroscopy 1 & Ncy; and 13 C, the effect of increasing the temperature from 298 K to 343 K on chemical shifts, signal width and shape was studied for all the compounds obtained.

The reaction of aromatic ring-substituted isoselenocyanates with 2-thiopheacetic and 4-pyridinecarboxylic acid hydrazides yielded selenosemicarbazides, which were further converted into previously unknown 1,2,4-triazole3-selones and 3,3 '-di(4H-1, 2,4-triazolyl)diselenides. The structure of the obtained compounds was studied by Xray diffraction analysis and NMR spectroscopy. Theoretically, the reactivity and nonlinear optical (NLO) properties were predicted by using the DFT-B3LYP method. Charge separation and orbital analysis were performed by using the frontier molecular orbital (FMO) and natural population analysis (NPA). 5aa, 5ca, and 5ab show significantly reduced HOMO-LUMO gaps and ionization potential (IP) among the other compounds. The density of states (DOS) spectra was plotted to get a pictorial representation of orbital and their energies. The highest beta o value of 1754.31 au is obtained for 7fb which is indicating its excellent NLO properties. Nature and strength of Intermolecular interactions in crystal packing is considered through Hirshfeld surface (HS) analysis using the CrystalExplorer. Hence, the studied compounds have significant reactivity and NLO properties and may open a new door in searching for new NLO materials.

The reaction of methyl anthranilate with 2-methylphenyl- iso -selenocyanate in boiling absolute ethanol affords a new compound: 3-(2-methylphenyl)-2-selenoxo-2,3-dihydroquinazolin-4(1 Н )-one (HL). Free ligand HL, which is selone, is preliminarily transformed into the corresponding sodium selenolate [C 15 H 11 N 2 OSeNa] ( I) , which is then used without isolation in the reaction with cadmium chloride. This reaction leads to the formation of complex [Cd 2 (μ-L) 2 (L) 2 (C 2 H 5 OH) 2 ] ( II ). The structures of the compounds are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 2142342 (НL) and 2246014 ( II )) and NMR spectroscopy ( 1 Н, 13 С, 15 N, and 77 Se). In the crystal, the molecules of HL form one-dimensional chains due to H…O and H…Se contacts and alternate in the syndiotactic order. Compound II is the centrosymmetric binuclear complex [C 64 H 56 Cd 2 N 8 O 6 Se 4 ]. The cadmium atoms in complex II are hexacoordinated by two chelate anionic ligands L – . According to the NMR data, in a DMSO-d 6 solution free ligand HL has the selone structure, whereas in cadmium complex II this ligand exists in the selenolate form, which is consistent with the XRD data on the crystal structures of the compounds.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The reaction of aromatic ring-substituted isoselenocyanates with 2-thiopheacetic and 4-pyridinecarboxylic acid hydrazides yielded selenosemicarbazides which were further converted into previously unknown 1,2,4-triazole-3-selones and 3,3'-di(4H-1, 2,4-triazolyl)diselenides. The structures of the obtained compounds were studied by NMR spectroscopy, IR spectroscopy, and high-resolution mass spectroscopy (HR-MS). The bactericidal and fungicidal activity of some obtained compounds was evaluated in molecular modeling studies such as docking and simulation studies. The compound 3ba was reported as the most promising compound to show robust binding energy with different antibacterial and antifungal compounds. The compounds were observed in strong hydrophilic and hydrophobic interactions and remained in stable binding conformation with the receptor enzymes. Furthermore, the interatomic interaction energies were dominated by Van der Waals and electrostatic energies indicating the formation of stable complexes.

The title compound, C30H34F2N6O2·2.5H2O, was obtained by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with approximate crystallographic C2 symmetries, have different conformations and packing environments, are stabilized by intramolecular N—H...N hydrogen bonds and linked by O—H...O hydrogen bonds involving the water molecules. A Hirshfeld surface analysis showed that H...H contacts make by far the largest (48–50%) contribution to the crystal packing. From DFT calculations, the LUMO–HOMO energy gap of the molecule is 0.827 eV.

In the present paper, several computational binding analyses were performed on ethyl 3,3,5,5-tetracyano-2-hydroxy-2-methyl-4,6-diphenylcyclohexane-1-carboxylate which was newly synthesized by three-component condensation of benzaldehyde with ethyl acetoacetate and malononitrile in the presence of trichloroacetic acid, and the structure was finally proved by X-ray analysis. The visualization of molecular interaction was carried out through Hirshfeld surface analysis and ESP. The atomic charges, HOMO, LUMO, and electrostatic potential were also studied to explore the insight of the molecule deeper, and then, natural bonding orbitals (NBO) and non-linear optical properties (NLO) were calculated to reveal the interactions that happen to be between the filled and vacant orbitals. Afterwards, molecular docking studies predicted the compound binding mode fits in the minor groove of DNA and remained interacts via stable bonding as validated by molecular dynamics simulations. The binding energy estimation also affirmed domination van der Waals and electrostatic energies. Lastly, the compound was found as good drug-like molecule and had good pharmacokinetic profile with exception of toxic moieties.

New complex compounds (I-III) were synthesized by successive reactions of sodium 1-(2-chlompheny1)-1H- tetrazole-5-thiolate (NaL1) with cadmium chloride and dimethyl sulfoxide or o-phenanthroline. Successive reactions of sodium 1-(2-methoxyphenyl)-1H-tetrazole-5-thiolate (NaL2) with cadmium chloride and o-phenanthroline gave complexes (IV, V). The structure of the obtained compounds was studied by H-1, C-13 NMR, UV-vis spectroscopy and elemental analysis. Moreover, the crystal structure of complexes (I-III/V) was determined by the single crystal X-ray diffraction analysis. The supramolecular assembly was explored through Hirshfeld surface analysis in terms of strong as well as comparatively weak non-covalent interactions. The crystal packing environment of the non-polymeric crystal structures (II/III/V) was further explored by finding the interaction energy between the molecular pairs and energy frameworks. The ligands and the complexes were screened for their bactericidal activity against Staphylococcus aureus and Escherichia coli.

A practical method for the synthesis of 2-selenoxo-1,2,3,4-tetrahydro-4-quinazolinone was reported. The latter compounds were found to undergo facile oxidation with H2O2 into corresponding diselenides. Novel organoselenium derivatives were characterized by the 1H, 77Se, and 13C NMR spectroscopies, high-resolution electrospray ionization mass spectrometry, IR, elemental analyses (C, H, N), and X-ray diffraction analysis for several of them. Novel heterocycles exhibited multiple remarkable chalcogen bonding (ChB) interactions in the solid state, which were studied theoretically.

In this study, it was shown that pyrimidine and imidazopyridine derivatives were obtained from the multicomponent reaction of isatylidene malononitriles with malononitrile and diamines at room temperature. Also, the interaction of 2-(5-bromo-2-oxoindoline-3-ylidene)with malononitrile and benzoyl acetone (or ethyl-4-chlorine-acetoacetate) was carried out and the formation of the corresponding pyran derivatives was observed.The structure of the synthesized compounds was confirmed by H-1, (CNMR)-C-13 spectroscopy and X-ray analysis. The acetylcholinesterase (AChE) inhibitor compounds recorded as important therapeutic drugs for the therapy of Alzheimer's disease. Also, novel complexes effectively inhibited AChE enzyme, with Ki values in the range of 4.56 to 8.21 mu M. For this enzyme, it was obtained with IC50 values in the range of 4.04 to 9.85 mu M. For alpha-glycosidase enzyme the most effective Ki values were for 4 a and 10 compounds with Ki values of 31.48 and 32.63 mu M, respectively. The molecular docking study was employedto investigate of chemical activities and interaction of synthesized compounds with low Ki in the presence of AChE, butyrylcholinesterase, and alpha-Glycosidase. The results revealed that some of the compounds, like compound 9 have a good binding affinity to AChE with a docking score of -6.243 (kcal/mol). This compound can affect the enzyme activity by attachment to essential residues of the catalytic domain of the enzyme. The ADME/T analysis was also performed and revealed that compounds have the potential to be utilized as medicine.

New complex compounds (I) - (IV) were synthesized by the reaction of 1-(2-fluorofluorophenyl) -1,4-dihydro-5H-tetrazole-5-thione (HL1), 1-(2-methylphenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL2) and 1-(2-chlorochlorophenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL3) with cadmium chloride. By X-ray diffraction analysis, molecular and crystal structures of complexes (I), (II), (III) and (IV) are determined. (CIF files CCDC № 2,003,797 (I), 1,993,454 (II), 2,151,359 (III), 2,098,997 (IV)). Hirshfeld surface analysis, frontier orbital analysis, atomic charges, electrostatic potential, nonlinear optical properties, and natural bond analysis of all three‑cadmium metal-organic complexes were discussed. A molecular docking study was used to investigate compounds' binding and interactions with DNA molecules, which predicted compound I as the best binder at the DNA minor groove and demonstrated closed distance interactions. In a long run of molecular dynamics simulations, the compound I complex was also depicted with good dynamics.

New complex compounds [Cd(μ-L1)2]n (I), [Cd(μ-L2)(μ-Cl)(μ-DMSO)]n (III), and [Cd2(μ-L2)(μ-Cl)3(μ-DMSO)DMSO/EtOH]n (IV) are synthesized by the reactions of 1-(4-methoxyphenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL1) and 1-(2-methoxyphenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL2) with cadmium chloride. The molecular and crystal structures of the complexes are determined by X-ray structure analysis (CIF files CCDC nos. 1993455 (I), 1869249 (III), and 1993497 (IV)). Complexes I, III, and IV have uniform polymeric structures. The О···Н, Cl···H, and C···S contacts are observed between 1D polymeric chains in the crystal cells of complexes I, III, and IV. Complexes III and IV contain DMSO molecules. Under other equivalent conditions, the reaction of HL1 or HL2 with cadmium chloride in ethanol affords complex I or II of different compositions. Complex II contains the chlorine atom as found by scanning electron microscopy, whereas no chlorine is observed in complex I according to the X-ray structure analysis data.

In the molecule of the title compound, C22H14Cl4N4, the central benzene ring makes dihedral angles of 77.03 (9) and 81.42 (9)° with the two approximately planar 2,2-dichloro-1-[(E)-phenyldiazenyl]vinyl groups. In the crystal, molecules are linked by C—H...π, C—Cl...π, Cl...Cl and Cl...H interactions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (30.4%), C...H/H...C (20.4%), Cl...H/H...Cl (19.4%), Cl...Cl (7.8%) and Cl...C/C...Cl (7.3%) interactions.

The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar mol-ecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C-H⋯Cl and C-H⋯O contacts and C-H⋯π and van der Waals inter-actions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H⋯H (38.2% for mol-ecule A; 36.0% for mol-ecule B), Cl⋯H/H⋯Cl (24.6% for mol-ecule A; 26.7% for mol-ecule B) and C⋯H/H⋯C (20.0% for mol-ecule A; 20.2% for mol-ecule B) inter-actions are the most important contributors to the crystal packing.

In the title compound, C16H14N2O2, the 2,3-dihydro-1-benzofuran ring system is essentially planar and makes a dihedral angle of 3.69 (7)° with the dimethylphenyl ring. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond with an S(6) ring motif. In the crystal, molecules are connected by C—H...π and π–π stacking interactions, forming a layer lying parallel to the (11\overline{1}) plane. One methyl group is disordered over two orientations, with occupancies of 0.67 (4) and 0.33 (4). Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (51.2%), O...H/H...O (17.9%), C...H/H...C (15.2%) and C...C (8.1%) contacts.

The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar mol­ecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C—H⋯Cl and C—H⋯O contacts and C—H⋯π and van der Waals inter­actions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H⋯H (38.2% for mol­ecule A; 36.0% for mol­ecule B), Cl⋯H/H⋯Cl (24.6% for mol­ecule A; 26.7% for mol­ecule B) and C⋯H/H⋯C (20.0% for mol­ecule A; 20.2% for mol­ecule B) inter­actions are the most important contributors to the crystal packing.

Three new organoselenium compounds are synthesized: N-phenyl-2-(2-thienylacetyl)hydrazinecarboselenoamide (I), 4-phenyl-5-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-selone (II), and 3,3'-di[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazolyl] diselenide (III). Two of them (compounds II and III) are characterized by X-ray diffraction analysis (CIF files CCDC nos. 1956602 (II) and 1956603 (III)). Compound II crystallizes in the monoclinic crystal system (space group P21/n) with two crystallographically independent molecules A and B being different conformers relative to rotation about the NTrz–CTrz–C(H2)–CTph bond, where Trz is triazole and Tph is thiophene (gauche-A (51.4(3)°) and cis-B (4.2(4)°)). In the crystal of compound II, molecules A and B form chains along the crystallographic axis a due to strong hydrogen bonds N–H···Se. Then the chains are bound into a three-dimensional framework via intermolecular nonvalent interactions Se···S (3.3857(11) Å). Owing to the anomeric effect, diselenide III is characterized by the typical gauche conformation of the substituents at the Se–Se bond (torsion angle СSeSeС 83.5(4)°) stabilized by a weak intramolecular hydrogen bond С–H···π. In the crystal of compound III, the molecules form chains along the crystallographic acid b due to intermolecular noncovalent interactions Se···π(C–C) (3.404(6) and 3.458(12) Å), Se···Se (3.8975(11) Å), and S···N (3.250(5) Å). Bactericidal and fungicidal activity of the synthesized compounds is studied.

The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar molecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C—H...Cl and C—H...O contacts and C—H...π and van der Waals interactions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (38.2% for molecule A; 36.0% for molecule B), Cl...H/H...Cl (24.6% for molecule A; 26.7% for molecule B) and C...H/H...C (20.0% for molecule A; 20.2% for molecule B) interactions are the most important contributors to the crystal packing.