2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 311440
• 分子式: C12H7N3O4S
• 平均质量: 289.26668
• 单一同位素质量: 289.01572672
• SMILES: N1(c2sc(nn2)C)C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H7N3O4S/c1-5-13-14-12(20-5)15-9(16)7-3-2-6(11(18)19)4-8(7)10(15)17/h2-4H,1H3,(H,18,19)
• InChIKey: YTEWAJRAZAWJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid

登记号

• CAS号: 384795-95-3
• MDL号: MFCD02031850

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1941061
• LogD (pH = 7.4): -2.5657225
• Log P: 0.8150013
• 摩尔折射率: 70.4905 cm^3
• 极化性: 25.347998 Å^3
• 极化表面积: 100.46 Å^2