(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one

• ChemBase编号: 6182
• 分子式: C11H8F3NOS2
• 平均质量: 291.3125296
• 单一同位素质量: 290.99994054
• SMILES: [C@@H]1(SC(=NC1=O)S)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C[C@H]1SC(=NC1=O)S)(F)F
• InChI: InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
• InChIKey: HBYVUUWMCCSRBI-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one
• IUPAC传统名: (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-5H-1,3-thiazol-4-one
• 别名: (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE

登记号

• PubChem SID: 99445045; 160969607
• PubChem CID: 23586154

理论计算性质

JChem

• Acid pKa: 5.6484427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4947214
• LogD (pH = 7.4): 2.6511924
• Log P: 3.70619
• 摩尔折射率: 67.0749 cm^3
• 极化性: 25.098455 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -4.33
• 溶解度: 1.36e-02 g/l

详细说明

DrugBank - DB08574

Drug information: experimental