2-imino-4-oxo-1,3-thiazolidine-5-carboxylic acid

• ChemBase ID: 31886
• Molecular Formular: C4H4N2O3S
• Molecular Mass: 160.15116
• Monoisotopic Mass: 159.994263
• SMILES: N1C(=O)C(SC1=N)C(=O)O
• Canonical SMILES: OC(=O)C1SC(=N)NC1=O
• InChI: InChI=1S/C4H4N2O3S/c5-4-6-2(7)1(10-4)3(8)9/h1H,(H,8,9)(H2,5,6,7)
• InChIKey: ZXWOWIXKGGDVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-4-oxo-1,3-thiazolidine-5-carboxylic acid
• IUPAC Traditional name: 2-imino-4-oxo-1,3-thiazolidine-5-carboxylic acid
• Synonyms: 2-Imino-4-oxo-thiazolidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD11052292
• PubChem SID: 160995193
• PubChem CID: 43819019

CALCULATED PROPERTIES

• Acid pKa: 3.052439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7013814
• LogD (pH = 7.4): -3.742946
• Log P: -0.5160526
• Molar Refractivity: 43.9917 cm^3
• Polarizability: 13.147843 Å^3
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false