2-amino-1,3-thiazole-5-carboxamide

• ChemBase ID: 252423
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: c1(sc(nc1)N)C(=O)N
• Canonical SMILES: Nc1ncc(s1)C(=O)N
• InChI: InChI=1S/C4H5N3OS/c5-3(8)2-1-7-4(6)9-2/h1H,(H2,5,8)(H2,6,7)
• InChIKey: NQXGKSIKPATTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-1,3-thiazole-5-carboxamide; 2-Aminothiazole-5-carboxamide

Database IDs

• CAS Number: 52499-04-4
• MDL Number: MFCD08444315
• PubChem SID: 164308333
• PubChem CID: 16227213

CALCULATED PROPERTIES

• Acid pKa: 13.152596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5329793
• LogD (pH = 7.4): -0.52960026
• Log P: -0.52955765
• Molar Refractivity: 34.3026 cm^3
• Polarizability: 12.250067 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.71

Product Information

• Purity: 95%; 95+%