2-methanesulfonamido-5-methyl-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 122713
• 分子式: C6H8N2O4S2
• 平均质量: 236.26872
• 单一同位素质量: 235.99254875
• SMILES: c1(nc(NS(=O)(=O)C)sc1C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(sc1C)NS(=O)(=O)C
• InChI: InChI=1S/C6H8N2O4S2/c1-3-4(5(9)10)7-6(13-3)8-14(2,11)12/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: CLQAQHCJFJHEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-5-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-methanesulfonamido-5-methyl-1,3-thiazole-4-carboxylic acid
• 别名: 5-methyl-2-(methylsulfonamido)thiazole-4-carboxylic acid

登记号

• PubChem SID: 162217066
• PubChem CID: 17571645

理论计算性质

• Acid pKa: 2.989868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.123974
• LogD (pH = 7.4): -3.7367787
• Log P: 0.37872183
• 摩尔折射率: 49.3634 cm^3
• 极化性: 19.694967 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true