6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 333302
• 分子式: C16H14FN3O4S2
• 平均质量: 395.4284632
• 单一同位素质量: 395.04097616
• SMILES: n12c(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C16H14FN3O4S2/c17-10-4-2-1-3-9(10)11-5-20-13(6-25-16(20)19-11)15(22)18-12-7-26(23,24)8-14(12)21/h1-6,12,14,21H,7-8H2,(H,18,22)/t12-,14-/m1/s1
• InChIKey: XJTDGLNIQHZIIZ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.683678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051881555
• LogD (pH = 7.4): 0.053118758
• Log P: 0.053134784
• 摩尔折射率: 103.5801 cm^3
• 极化性: 37.014664 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.4
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3