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

• ChemBase编号: 191428
• 分子式: C17H16N2O3S2
• 平均质量: 360.45054
• 单一同位素质量: 360.06023438
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(C(=O)O)CCC
• Canonical SMILES: CCCC(N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O3S2/c1-2-5-13(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18-12-7-4-3-6-11(10)12/h3-4,6-9,13,18H,2,5H2,1H3,(H,21,22)/b14-8-
• InChIKey: NWQSFOUKECDTIE-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]pentanoic acid
• IUPAC传统名: 2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

登记号

• PubChem SID: 164247338
• PubChem CID: 5804776

理论计算性质

• Acid pKa: 3.8948944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4654884
• LogD (pH = 7.4): 0.8598837
• Log P: 4.076105
• 摩尔折射率: 99.8986 cm^3
• 极化性: 39.471085 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 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