2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide

• ChemBase编号: 36625
• 分子式: C11H11N3O4S3
• 平均质量: 345.41774
• 单一同位素质量: 344.99116885
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(S(=O)(=O)N)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H11N3O4S3/c12-21(17,18)7-3-1-6(2-4-7)13-9(15)5-8-10(16)14-11(19)20-8/h1-4,8H,5H2,(H,13,15)(H2,12,17,18)(H,14,16,19)
• InChIKey: QFJKLOZKXPHYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide
• IUPAC传统名: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide
• 别名: N-[4-(Aminosulfonyl)phenyl]-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

登记号

• MDL号: MFCD12027900
• PubChem SID: 160999932
• PubChem CID: 25220308

理论计算性质

• Acid pKa: 5.820742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41558608
• LogD (pH = 7.4): -0.45013317
• Log P: 0.5705359
• 摩尔折射率: 82.9528 cm^3
• 极化性: 32.39509 Å^3
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false