(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

• ChemBase编号: 5861
• 分子式: C15H11BrClNO2S
• 平均质量: 384.67534
• 单一同位素质量: 382.93823928
• SMILES: c1c(Br)cccc1[C@@H]1SCC(=O)N1c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O
• InChI: InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
• InChIKey: KEGQNJITMFBVAC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
• IUPAC传统名: (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
• 别名: (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

登记号

• PubChem SID: 160969288; 99444707
• PubChem CID: 44129612

理论计算性质

JChem

• Acid pKa: 8.110443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.24756
• LogD (pH = 7.4): 4.171911
• Log P: 4.248616
• 摩尔折射率: 88.5478 cm^3
• 极化性: 34.284367 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.19
• LOG S: -4.84
• 溶解度: 5.61e-03 g/l

详细说明

DrugBank - DB08236

Drug information: experimental