2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 191524
• 分子式: C17H16N2O3S3
• 平均质量: 392.51554
• 单一同位素质量: 392.03230538
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O3S3/c1-24-7-6-13(16(21)22)19-15(20)14(25-17(19)23)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,18H,6-7H2,1H3,(H,21,22)/b14-8-
• InChIKey: YUCQBHBKHAPHQU-ZSOIEALJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164247434
• PubChem CID: 5925130

理论计算性质

• Acid pKa: 3.8607957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1169393
• LogD (pH = 7.4): 0.5270384
• Log P: 3.7604425
• 摩尔折射率: 107.8623 cm^3
• 极化性: 42.530045 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds