Abstract
•Characterization by single-crystal X-ray crystallography and spectroscopic studies.•Chemical activity and MEP were investigated by the DFT method.•Crystal packing was determined with Hirshfeld surface.•Molecular docking was performed to explore the binding modes of the compound.
A novel nitrothiophene derivative, ((Z)-N-(4-nitrophenyl)-1-(5-nitrothiophen-2-yl)ethan-1-imine, NNPEI, was synthesized by a condensation reaction and characterized by FT-IR, UV–Vis., 1H-NMR and 13C-NMR spectroscopy, and single-crystal X-ray crystallography. The structure was further confirmed by theoretical studies using the DFT/B3LYP method with LanL2Z basis set. The experimental results agree well with the findings of theoretical studies. The chemical reactivity and kinetic stability of molecular compounds are determined using the molecular frontier orbitals, HOMO and LUMO. Hirshfeld surface analysis was used to measure different interactions, revealing that the main contributions to the crystal packing come from the interactions O···H/H···O (42%), C···H/H···C (9.5%), H···H (8.9%), S···H/H···S (7.9%) and N···H/H···N (6.3%). Furthermore, molecular docking was used to investigate the binding interactions between MCL1 and NNPEI to choose possible conformation.