6-methylimidazo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase编号: 306603
• 分子式: C7H6N2O2S
• 平均质量: 182.19974
• 单一同位素质量: 182.01499844
• SMILES: n12c(nc(c2)C)scc1C(=O)O
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)O
• InChI: InChI=1S/C7H6N2O2S/c1-4-2-9-5(6(10)11)3-12-7(9)8-4/h2-3H,1H3,(H,10,11)
• InChIKey: PEGMBMPPBPZZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylimidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC传统名: 6-methylimidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• 别名: 6-methylimidazo[2,1-b][1,3]thiazole-3-carboxylic acid

登记号

• CAS号: 933707-83-6
• MDL号: MFCD09991782

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5449693
• LogD (pH = 7.4): -2.8874085
• Log P: -0.3566219
• 摩尔折射率: 55.2376 cm^3
• 极化性: 16.215485 Å^3
• 极化表面积: 54.6 Å^2