3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase编号: 228807
• 分子式: C16H17NO6S2
• 平均质量: 383.43928
• 单一同位素质量: 383.04972927
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H17NO6S2/c1-21-10-6-9(7-11(22-2)14(10)23-3)8-12-15(20)17(16(24)25-12)5-4-13(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)/b12-8-
• InChIKey: OJZNPCRNWONEBY-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• 别名: 3-[4-Oxo-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-3-yl]-propionic acid

登记号

• MDL号: MFCD01540063
• PubChem SID: 164284717
• PubChem CID: 1202418

理论计算性质

• Acid pKa: 3.7815068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48542798
• LogD (pH = 7.4): -1.0652909
• Log P: 2.2054868
• 摩尔折射率: 99.2822 cm^3
• 极化性: 38.200157 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.989

产品相关信息

• 纯度: 95%