A nitrothiophen-based hydrazone derivative, (E)-1-((5-nitrothiophen-2-yl)methylene)-2-phenylhydrazine, is synthesized and characterized using single crystal X-ray diffraction, FTIR, and UV-Vis spectroscopy. Hirshfeld surface analysis reveals that H⋯H and O⋯H/H⋯O interactions dominate the crystal packing. DFT calculations show good agreement with experimental data, with a HOMO-LUMO gap of 2.838 eV indicating moderate reactivity and stability. MEP mapping identifies nitro group oxygens as key electrophilic centers. Molecular docking and ADME analyses suggest favorable binding affinity and pharmacokinetic behavior, supporting the compound’s potential as a bioactive scaffold.
Kansız et al. (Sun,) studied this question.