2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetic acid

• ChemBase编号: 144107
• 分子式: C5H3NO4S
• 平均质量: 173.14662
• 单一同位素质量: 172.97827858
• SMILES: C(=C\1/C(=O)NC(=O)S1)/C(=O)O
• Canonical SMILES: O=C1NC(=O)/C(=C\C(=O)O)/S1
• InChI: InChI=1S/C5H3NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h1H,(H,7,8)(H,6,9,10)
• InChIKey: GZMAUGAAAMRIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetic acid
• IUPAC传统名: (2,4-dioxo-1,3-thiazolidin-5-ylidene)acetic acid
• 别名: (2Z)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)acetic acid

登记号

• CAS号: 5374-29-8
• MDL号: MFCD01556830
• PubChem SID: 162238324
• PubChem CID: 1580506

理论计算性质

• Acid pKa: 2.1176984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4775047
• LogD (pH = 7.4): -3.9623065
• Log P: -0.32704163
• 摩尔折射率: 37.7681 cm^3
• 极化性: 14.130336 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H3NO4S

详细说明

Sigma Aldrich - CBR00426

Other Notes
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