N-[(2Z)-3-[2-oxo-2-(2H5)phenylethyl]-1,3-thiazolidin-2-ylidene]acetamide

• ChemBase编号: 176039
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: c1cccc(c1)C(=O)CN1/C(=N/C(=O)C)/SCC1
• Canonical SMILES: O=C(c1ccccc1)CN1CCS/C/1=N\C(=O)C
• InChI: InChI=1S/C13H14N2O2S/c1-10(16)14-13-15(7-8-18-13)9-12(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/b14-13-
• InChIKey: KSMULDOXJNPNBD-YPKPFQOOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2Z)-3-[2-oxo-2-(^2H₅)phenylethyl]-1,3-thiazolidin-2-ylidene]acetamide
• IUPAC传统名: N-[(2Z)-3-[2-oxo-2-(^2H₅)phenylethyl]-1,3-thiazolidin-2-ylidene]acetamide
• 别名: N-(3-Phenacyl-2-thiazolidinylidene)acetamide-d5; N-[3-(2-Oxo-2-phenylethyl)-2-thiazolidinylidene]acetamide-d5

登记号

• PubChem SID: 164231949
• PubChem CID: 71751382

理论计算性质

• Acid pKa: 14.7957535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2905616
• LogD (pH = 7.4): 1.2905629
• Log P: 1.290563
• 摩尔折射率: 72.1355 cm^3
• 极化性: 27.59698 Å^3
• 极化表面积: 49.74 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

• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - O858732

Intermediate in the synthesis of novel broad-spectrum anthelmintics.