4-methyl-2-(phenylamino)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 121060
• 分子式: C11H10N2O2S
• 平均质量: 234.2743
• 单一同位素质量: 234.04629857
• SMILES: c1(sc(nc1C)Nc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Nc1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c1-7-9(10(14)15)16-11(12-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: LNBUJXLOYNNILV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215413
• PubChem CID: 1132679

理论计算性质

• Acid pKa: 3.8833363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0514599
• LogD (pH = 7.4): -0.5467609
• Log P: 2.6776068
• 摩尔折射率: 60.8577 cm^3
• 极化性: 22.983871 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true