1,3-thiazole-5-carboxamide

• ChemBase ID: 272054
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: c1(C(=O)N)scnc1
• Canonical SMILES: NC(=O)c1cncs1
• InChI: InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)
• InChIKey: GGNIKGLUPSHSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 1,3-thiazole-5-carboxamide
• Synonyms: 1,3-thiazole-5-carboxamide

Database IDs

• MDL Number: MFCD06797205
• PubChem SID: 164327964
• PubChem CID: 3018505

CALCULATED PROPERTIES

• Acid pKa: 12.178357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3848866
• LogD (pH = 7.4): -0.3848753
• Log P: -0.38488168
• Molar Refractivity: 30.1289 cm^3
• Polarizability: 11.082077 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.357

Product Information

• Purity: 95%