N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

• ChemBase编号: 4821
• 分子式: C14H10Cl2N2O3S4
• 平均质量: 453.4068
• 单一同位素质量: 451.89513155
• SMILES: S(=O)(=O)(NN1C(=S)S[C@H](Cc2ccc(c(c2)Cl)Cl)C1=O)c1sccc1
• Canonical SMILES: S=C1S[C@@H](C(=O)N1NS(=O)(=O)c1cccs1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1
• InChIKey: GAOOBYJHWAKZKU-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
• IUPAC传统名: N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
• 别名: 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

登记号

• PubChem SID: 160968253; 99443640
• PubChem CID: 46937057

理论计算性质

JChem

• Acid pKa: 3.8726578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.911036
• LogD (pH = 7.4): 5.9197836
• Log P: 5.011839
• 摩尔折射率: 105.1346 cm^3
• 极化性: 42.17695 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.17
• LOG S: -5.59
• 溶解度: 1.18e-03 g/l

详细说明

DrugBank - DB07169

Drug information: experimental