Synthesis, Experimental and Theoretical Characterization of (E)-1-((5-nitrothiophen-2-yl)methylene)-2-Phenylhydrazine

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dc.contributor.authorKansiz, S.
dc.contributor.authorSert, Y.
dc.contributor.authorMeral, S.
dc.contributor.authorAlaman Agar, A.
dc.contributor.authorDege, N.
dc.date.accessioned2026-04-25T14:20:15Z
dc.date.available2026-04-25T14:20:15Z
dc.date.issued2026
dc.departmentSinop Üniversitesi
dc.description.abstractA 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 & ctdot;H and O & ctdot;H/H & ctdot;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.
dc.identifier.doi10.1134/S002247662602006X
dc.identifier.endpage308
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue2
dc.identifier.scopus2-s2.0-105033953050
dc.identifier.scopusqualityQ3
dc.identifier.startpage291
dc.identifier.urihttps://doi.org/10.1134/S002247662602006X
dc.identifier.urihttps://hdl.handle.net/11486/8450
dc.identifier.volume67
dc.identifier.wosWOS:001714819900010
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Ltd
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjecthydrazine
dc.subjectthiophene
dc.subjectDFT
dc.subjectmolecular docking
dc.subjectADME
dc.subjectHirshfeld surface.
dc.titleSynthesis, Experimental and Theoretical Characterization of (E)-1-((5-nitrothiophen-2-yl)methylene)-2-Phenylhydrazine
dc.typeArticle

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