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

• ChemBase编号: 228788
• 分子式: C16H17NO3S2
• 平均质量: 335.44108
• 单一同位素质量: 335.06498541
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)CC)/C1=O)CCCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C16H17NO3S2/c1-2-11-5-7-12(8-6-11)10-13-15(20)17(16(21)22-13)9-3-4-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)/b13-10-
• InChIKey: VLLOARWETXZASK-RAXLEYEMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC传统名: 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• 别名: 4-[5-(4-Ethyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid

登记号

• MDL号: MFCD02328649
• PubChem SID: 164284698
• PubChem CID: 1201338

理论计算性质

• Acid pKa: 4.100944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5123103
• LogD (pH = 7.4): 0.8268066
• Log P: 3.9251518
• 摩尔折射率: 94.2898 cm^3
• 极化性: 36.02989 Å^3
• 极化表面积: 57.61 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

• 纯度: 95%