1-[4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 86113
• 分子式: C15H11NOS3
• 平均质量: 317.44894
• 单一同位素质量: 317.00027698
• SMILES: s1c(c(nc1c1cscc1)C)C(=O)/C=C/c1cccs1
• Canonical SMILES: O=C(c1sc(nc1C)c1ccsc1)/C=C/c1cccs1
• InChI: InChI=1S/C15H11NOS3/c1-10-14(13(17)5-4-12-3-2-7-19-12)20-15(16-10)11-6-8-18-9-11/h2-9H,1H3
• InChIKey: SSFPWJAEQRERJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-[4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 1-[4-methyl-2-(3-thienyl)-1,3-thiazol-5-yl]-3-(2-thienyl)prop-2-en-1-one

登记号

• MDL号: MFCD01567098
• PubChem SID: 162073229
• PubChem CID: 5712488

理论计算性质

• Acid pKa: 14.313662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.531011
• LogD (pH = 7.4): 4.531021
• Log P: 4.531021
• 摩尔折射率: 95.5583 cm^3
• 极化性: 32.487514 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true