2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

• ChemBase编号: 4651
• 分子式: C14H13Br2NO5S2
• 平均质量: 499.19472
• 单一同位素质量: 496.86018852
• SMILES: C(=O)(CN1C(=S)S[C@H](Cc2cc(OCC)c(c(Br)c2Br)O)C1=O)O
• Canonical SMILES: CCOc1cc(C[C@H]2SC(=S)N(C2=O)CC(=O)O)c(c(c1O)Br)Br
• InChI: InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
• InChIKey: ABQHPGHMYXJJIV-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC传统名: [(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• 别名: [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

登记号

• PubChem SID: 99443469; 160968083
• PubChem CID: 24860533

理论计算性质

JChem

• Acid pKa: 2.2989433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93618613
• LogD (pH = 7.4): 0.34429532
• Log P: 3.971932
• 摩尔折射率: 102.063 cm^3
• 极化性: 39.84088 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.14
• LOG S: -4.87
• 溶解度: 6.71e-03 g/l

详细说明

DrugBank - DB06998

Drug information: experimental