Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane

•Structure of 2-EPTh was optimized using both B3LYP and CAM-B3LYP /6–311 G (d,p).•RDG isosurface density and Hirshfeld surface analysis provided quantitative overview of intermolecular interactions and close contacts.•Lattice energy provided binding energy values of intermolecular interactions.•Molecular docking study revealed a high binding affinity of the 2-EPTh with the protein (3MG0).•Pharmacokinetic and physicochemical parameters of the 2-EPTh explain that the latter has potential to present similar characteristics to a drug.