1,3-thiazole-4-carboxamide

• ChemBase ID: 90111
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: n1cscc1C(=O)N
• Canonical SMILES: NC(=O)c1cscn1
• InChI: InChI=1S/C4H4N2OS/c5-4(7)3-1-8-2-6-3/h1-2H,(H2,5,7)
• InChIKey: PQQRHWFRZHFGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 1,3-thiazole-4-carboxamide
• Synonyms: 1,3-Thiazole-4-carboxamide; THIAZOLE-4-CARBOXAMIDE

Database IDs

• CAS Number: 3575-09-5
• MDL Number: MFCD00623590
• PubChem SID: 162076966
• PubChem CID: 445276

CALCULATED PROPERTIES

• Acid pKa: 13.970774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13147122
• LogD (pH = 7.4): -0.13147068
• Log P: -0.13147078
• Molar Refractivity: 29.9728 cm^3
• Polarizability: 11.077544 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%