2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetic acid

• ChemBase ID: 13915
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: C1(SC(=N)NC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1SC(=N)NC1=O
• InChI: InChI=1S/C5H6N2O3S/c6-5-7-4(10)2(11-5)1-3(8)9/h2H,1H2,(H,8,9)(H2,6,7,10)
• InChIKey: IFUXBSJTQXUMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetic acid
• IUPAC Traditional name: (2-imino-4-oxo-1,3-thiazolidin-5-yl)acetic acid
• Synonyms: (2-Imino-4-oxo-thiazolidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD00050083
• PubChem SID: 160977222
• PubChem CID: 238964

CALCULATED PROPERTIES

• Acid pKa: 3.7446947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.10052
• LogD (pH = 7.4): -3.6404002
• Log P: -0.45741734
• Molar Refractivity: 48.5409 cm^3
• Polarizability: 14.946274 Å^3
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false