[(1,3-thiazol-2-yl)carbamoyl]formic acid

• ChemBase ID: 72252
• Molecular Formular: C5H4N2O3S
• Molecular Mass: 172.16186
• Monoisotopic Mass: 171.994263
• SMILES: N(c1nccs1)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C5H4N2O3S/c8-3(4(9)10)7-5-6-1-2-11-5/h1-2H,(H,9,10)(H,6,7,8)
• InChIKey: OPYBRLFGZHVSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-thiazol-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(1,3-thiazol-2-yl)carbamoyl]formic acid
• Synonyms: Oxo(1,3-thiazol-2-ylamino)acetic acid

Database IDs

• CAS Number: 6890-84-2
• MDL Number: MFCD09864599
• PubChem SID: 162037340
• PubChem CID: 23038953

CALCULATED PROPERTIES

• Acid pKa: 1.5958446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8809903
• LogD (pH = 7.4): -3.0139918
• Log P: 0.33464125
• Molar Refractivity: 37.3976 cm^3
• Polarizability: 13.801999 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT