N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 179815
• 分子式: C8H5N3O3S2
• 平均质量: 255.2736
• 单一同位素质量: 254.97723304
• SMILES: c1(sc(NC(=O)c2sccc2)nc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccs1)Nc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)
• InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
• 别名: Tenonitrozole

登记号

• CAS号: 3810-35-3
• PubChem SID: 164235725
• PubChem CID: 19646

理论计算性质

• Acid pKa: 7.8710327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4252827
• LogD (pH = 7.4): 2.3078198
• Log P: 2.4270349
• 摩尔折射率: 59.6477 cm^3
• 极化性: 21.576069 Å^3
• 极化表面积: 87.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Antimycotic agent

产品相关信息

• 应用领域: Active against Candida albicans; Antiprotozoal; Trichomonacide

参考文献

• Robba, M. et al., Ann. Pharm. Fr., 1964, 22, 201, (synth, pharmacol)
• Tuchmann-Duplessis, H. et al., C. R. Hebd. Seances Acad. Sci., 1964, 258, 5103, (tox)
• Viossat, B. et al., Chem. Pharm. Bull., 1991, 39, 3023, (cryst struct)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 528