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

• ChemBase ID: 12754
• Molecular Formular: C5H5NO4S
• Molecular Mass: 175.1625
• Monoisotopic Mass: 174.99392865
• SMILES: C1(=O)N(C(=O)SC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C5H5NO4S/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
• InChIKey: WHBNKGILKCASDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
• Synonyms: (2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid; (2,4-Dioxo-1,3-thiazolidin-3-yl)acetic acid; (2,4-Dioxo-thiazolidin-3-yl)-acetic acid

Database IDs

• CAS Number: 31061-24-2
• MDL Number: MFCD01579950
• PubChem SID: 160976061
• PubChem CID: 2770836

CALCULATED PROPERTIES

• Acid pKa: 3.0850966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9605353
• LogD (pH = 7.4): -4.03968
• Log P: -0.5761049
• Molar Refractivity: 36.5209 cm^3
• Polarizability: 14.381475 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.334

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C5H5NO4S

DETAILS

Sigma Aldrich - CBR00333

Other Notes
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Legal Information
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