(5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 233413
• 分子式: C16H13ClN2O2S2
• 平均质量: 364.86962
• 单一同位素质量: 364.01069735
• SMILES: N1(C(=S)N/C(=C\c2c(ccs2)C)/C1=O)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1C(=S)N/C(=C\c2sccc2C)/C1=O)Cl
• InChI: InChI=1S/C16H13ClN2O2S2/c1-9-5-6-23-14(9)8-11-15(20)19(16(22)18-11)12-7-10(17)3-4-13(12)21-2/h3-8H,1-2H3,(H,18,22)/b11-8-
• InChIKey: YNZILFHFEMSWTC-FLIBITNWSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
• 别名: (5Z)-3-(5-chloro-2-methoxyphenyl)-5-[(3-methylthien-2-yl)methylene]-2-thioxoimidazolidin-4-one

登记号

• MDL号: MFCD03960514
• PubChem SID: 164289323
• PubChem CID: 2374151

理论计算性质

• Acid pKa: 10.691081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.321679
• LogD (pH = 7.4): 4.321463
• Log P: 4.321683
• 摩尔折射率: 97.5918 cm^3
• 极化性: 36.975334 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.817

产品相关信息

• 纯度: 95%