5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

• ChemBase编号: 4787
• 分子式: C12H9ClN2O3S2
• 平均质量: 328.79446
• 单一同位素质量: 327.97431184
• SMILES: c1ccc(cc1)c1c(c(N2CC(=O)NS2(=O)=O)cs1)Cl
• Canonical SMILES: O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1
• InChI: InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
• InChIKey: LCPRWBWCEGWNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• IUPAC传统名: 5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• 别名: 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

登记号

• PubChem SID: 160968219; 99443605
• PubChem CID: 16058639

理论计算性质

JChem

• Acid pKa: 3.776808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94792753
• LogD (pH = 7.4): 0.8902193
• Log P: 1.832362
• 摩尔折射率: 76.2503 cm^3
• 极化性: 31.366356 Å^3
• 极化表面积: 66.48 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: 2.8
• LOG S: -4.03
• 溶解度: 3.09e-02 g/l

详细说明

DrugBank - DB07134

Drug information: experimental