Synthesis, experimental and theoretical characterization
of (E)-1-((5-nitrothiophen-2-yl)methylene)-2-phenylhydrazine
- Received: October, 2, 2025
- Revised: November, 1, 2025
- Accepted for publication: November, 21, 2025
- DOI 10.26902/JSC_id160496
- EDN: HHDUOB
- Views: 192
1 Department of Fundamental Sciences, Faculty of Engineering and Natural Sciences, Samsun University, Samsun, Turkey
2 Sorgun Vocational School, Yozgat Bozok University, Yozgat, Türkiye
3 Boyabat Vocational School, Sinop University, Sinop, Turkey
4 Department of Chemistry, Faculty of Sciences, Ondokuz Mayis University, Samsun, Turkey
5 Department of Physics, Faculty of Sciences, Ondokuz Mayıs University, Atakum, Samsun, Turkey
A nitrothiophen-based hydrazone derivative, (E)-1-((5-nitrothiophen-2-yl)methylene)-2-phenylhydrazine, was synthesized and characterized using single crystal X-ray diffraction, FTIR, and UV-Vis spectroscopy. Hirshfeld surface analysis revealed that H⋯H and O⋯H/H⋯O interactions dominate the crystal packing. DFT calculations showed good agreement with experimental data, with a HOMO-LUMO gap of 2.838 eV indicating moderate reactivity and stability. MEP mapping identified nitro group oxygens as key electrophilic centers. Molecular docking and ADME analyses suggested favorable binding affinity and pharmacokinetic behavior, supporting the compound¢s potential as a bioactive scaffold.
This is an excerpt of the article
SYNTHESIS, EXPERIMENTAL AND THEORETICAL CHARACTERIZATION
OF (E)-1-((5-NITROTHIOPHEN-2-YL)METHYLENE)-2-PHENYLHYDRAZINE.
Full text of the paper is published in Journal of Structural Chemistry.
DOI: 10.1134/S002247662602006X
Keywords: hydrazine, thiophene, DFT, molecular docking, ADME, Hirshfeld surface
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