4-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase编号: 228786
• 分子式: C17H17NO3S2
• 平均质量: 347.45178
• 单一同位素质量: 347.06498541
• SMILES: N1(C(=S)S/C(=C\C(=C/c2ccccc2)\C)/C1=O)CCCC(=O)O
• Canonical SMILES: C/C(=C/c1ccccc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C17H17NO3S2/c1-12(10-13-6-3-2-4-7-13)11-14-16(21)18(17(22)23-14)9-5-8-15(19)20/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,20)/b12-10-,14-11-
• InChIKey: CEKGMWZDBWCZMS-CIRQKMMASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC传统名: 4-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• 别名: 4-[5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid

登记号

• MDL号: MFCD06660562
• PubChem SID: 164284696
• PubChem CID: 1622303

理论计算性质

• Acid pKa: 4.1116657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3351245
• LogD (pH = 7.4): 0.6461692
• Log P: 3.7377388
• 摩尔折射率: 99.2482 cm^3
• 极化性: 37.709923 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%