Benzothiazolylhydrazine azomethine derivatives for efficient corrosion inhibition of mild steel in acidic environment: Integrated experimental and density functional theory cum molecular dynamics simulation approach

•Benzothiazole based Schiff bases showed excellent anticorrosive property in 1 M HCl.•Electrochemical study unveiled corrosion inhibition efficiency of the studied inhibitors.•Heteroatoms and molecular structure effecting corrosion inhibition has been explained.•FESEM, AFM and contact angle confirmed inhibitors’ adsorption on mild steel surface.•DFT, Fukui indices, NCI-RDG, MD simulation and RDF analysis validated experimental findings.