Synthesis, characterization, and in silico studies of substituted 2,3-dihydro-1,3,4-thiadiazole derivatives

• Synthesis of novel substituted 2,3-dihydro-1,3,4-thiadiazole derivatives. • Spectroscopic and elemental analysis confirmed molecular structures. • Quantum calculations reveal stability, reactivity, and electronic properties. • Docking studies identified potential as therapeutic agents with high scores. • ADMET studies support their drug-like characteristics for further evaluation. The reaction of hydrazonoyl halides with different carbodithioate derivatives in the presence of triethylamine was studied, resulting in the synthesis of a series of unsymmetrical azine derivatives with yields ranging from 64 % to 80 %. The structures of these compounds were confirmed through spectroscopic analysis ( 1 H NMR, 13 C NMR, IR, and mass spectrometry) and elemental analysis. Quantum mechanical calculations were employed to gain deeper insights into the structural and electronic properties of these molecules. Notably, parameters such as heat of formation, net charges, and dipole moments were computed, revealing good agreement between the experimental and theoretical results. This correlation validates the theoretical calculations and further elucidates the stability and reactivity of the unsymmetrical azines. Molecular docking studies further revealed that compounds 5h and 5e achieved the highest docking scores, suggesting potential therapeutic applications. These results, supported by ADMET studies, indicate that substituted 2,3-dihydro-1,3,4-thiadiazole scaffolds hold promise for further development as therapeutic agents. This research advances the understanding of heterocyclic chemistry and underscores the potential for developing new compounds, providing promising opportunities for drug development.