(E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies

Spectroscopic methods (NMR, UV–vis) were utilized to get an understanding of the molecular structure of the (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide (4CLBTH). The DFT/B3LYP/cc-pVDZ, were used in the theoretical study of the compound. Calculations using DFT can produce geometrical parameters such as bond lengths and bond angles. The GIAO method was utilized in DMSO to calculate the 1 H and 13 C NMR for TMS. These results were then compared to the observed data. The UV–Vis spectrum of 4CLBTH was computed by using the B3LYP with the cc-pVDZ basis set. Using theoretical calculations, an investigation into the FMO analysis and the MEP were carried out. The theoretical findings and the experimental findings are in reasonable agreement with one another. The molecular docking was investigated by the autodock suite and visualised using the discovery studio visualizer. The multiwfn software was used to calculate the wavefunction studies. • Synthesis of Schiff base from 4-chlorobenzaldehyde and sulfathiazole. • Detailed FTIR, 1 HNMR, 13 CNMR and UV–Visible characterization. • LOL, NCI, ALIE and ELF analysed. • Excellent docking with 6ZZB protein.

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