The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1 H NMR and 13 C NMR spectra. Theoretical investigations were carried out using HF and DFT levels of theory at 6-31G(d,p) basis set. The X-ray structure is compared with that computed. The calculated geometrical parameters are in good agreement with those determined by X-ray diffraction. The dihedral angle between the two benzene rings is 16.89(5)° indicating that the structure is non planar. The molecule exhibits intraand intermolecular contacts of type C-H···O, C-H···S and C-H···Cl. The intercontacts in the crystal structure are explored using Hirshfeld surfaces analysis method.

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We reported an experimental and theoretical spectroscopic studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N’ (2-methoxyphenylimino) thiazolidin-4-one (C 24 H 19 N 3 O 5 S) molecule, using FT-IR, NMR spectroscopy, and density functional theory (DFT) via time-dependent schema (TD-DFT) respectively. The molecular inter-contacts were explored using Hirshfeld surfaces (HS) analysis method. Vibrational frequencies, gauge-independent atomic orbital (GIAO) 1 H and 13 C NMR chemical shift values and frontier molecular orbitals (FMOs) have been calculated from the optimized structure of the molecule by DFT/B3LYP functional with 6-31G(d, p) basis set. Our theoretical results show a good agreement with the experimental data. The calculated UV-visible spectrum employing TD-DFT shows electronic transitions at 388 nm and 495 nm. To get insight on the charge interaction happening inside the molecule, HOMO and LUMO were scrutinized and their calculated energy gap was found to be 2.96 eV. The molecular docking was analyzed via interplay study ofacetyl cholinesterase, and Butyrylcholinesterase using molecular docking methodology.

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The thiazolo[3,4-a]benzimidazole fused-ring system in the title compound, C14H8N2OS2, is nearly planar, the r.m.s. deviation being 0.0073 Å. The thiazolo-benzimidazole-2-thione system is almost in the same plane as the furan-2-yl-methylene moiety, with a dihedral angle of 5.6 (2)° between the two least-squares planes. In the crystal, adjacent molecules are connected by weak intermolecular interactions (C—H...N and slipped π–π stacking) into a three-dimensional network. The nature of the intermolecular interactions was also quantified by Hirshfeld surface analysis. DFT analysis indicates a good agreement of the experimentally determined and the theoretically calculated molecular structures.