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

• ChemBase编号: 121334
• 分子式: C9H8N2O4S
• 平均质量: 240.23582
• 单一同位素质量: 240.02047775
• SMILES: c1(N2C(=O)CCC2=O)sc(c(n1)C)C(=O)O
• Canonical SMILES: O=C1CCC(=O)N1c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C9H8N2O4S/c1-4-7(8(14)15)16-9(10-4)11-5(12)2-3-6(11)13/h2-3H2,1H3,(H,14,15)
• InChIKey: YGUIHTWBHDEFPI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215687
• PubChem CID: 71308111

理论计算性质

• Acid pKa: 3.0407407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2727106
• LogD (pH = 7.4): -3.3169537
• Log P: 0.15259823
• 摩尔折射率: 53.2692 cm^3
• 极化性: 20.420528 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true