Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity

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dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridCAKMAK, Sukriye/0000-0002-2221-0098
dc.authoridKOSAR, BASAK/0000-0001-7754-9059
dc.authoridYAKAN, HASAN/0000-0002-4428-4696
dc.authoridVeyisoglu, Aysel/0000-0002-1406-5513
dc.contributor.authorCakmak, Sukriye
dc.contributor.authorKirca, Basak Kosar
dc.contributor.authorVeyisoglu, Aysel
dc.contributor.authorYakan, Hasan
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorKutuk, Halil
dc.date.accessioned2025-03-23T19:32:12Z
dc.date.available2025-03-23T19:32:12Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractA thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carbox-amide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, H-1 NMR, and C-13 NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P2(1)/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram-negative bacteria, Gram-positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications.
dc.description.sponsorshipSinop University [SHMYO-BAP 1901-17-25]
dc.description.sponsorshipFunding for this research was provided by: Sinop University (project No. SHMYO-BAP 1901-17-25).
dc.identifier.doi10.1107/S2053229622002066
dc.identifier.endpage+
dc.identifier.issn2053-2296
dc.identifier.pmid35245217
dc.identifier.scopus2-s2.0-85125788127
dc.identifier.scopusqualityN/A
dc.identifier.startpage201
dc.identifier.urihttps://doi.org/10.1107/S2053229622002066
dc.identifier.urihttps://hdl.handle.net/11486/5443
dc.identifier.volume78
dc.identifier.wosWOS:000765525000009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section C-Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectthiazolamide
dc.subjectantimicrobial activity
dc.subjectspectroscopic evaluation
dc.subjectbiological activity
dc.subjectfuran
dc.subjectcarboxamide
dc.subjectXRD
dc.subjectHirshfeld surface
dc.subjectcrystal structure
dc.titleExperimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity
dc.typeArticle

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