4-bromo-N-methyl-1,3-thiazole-2-carboxamide

• ChemBase ID: 814602
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: s1c(nc(c1)Br)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(cs1)Br
• InChI: InChI=1S/C5H5BrN2OS/c1-7-4(9)5-8-3(6)2-10-5/h2H,1H3,(H,7,9)
• InChIKey: RYMODSDVCSIADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-methyl-1,3-thiazole-2-carboxamide
• Synonyms: 4-bromo-N-methylthiazole-2-carboxamide

Database IDs

• CAS Number: 959755-98-7

CALCULATED PROPERTIES

• Acid pKa: 11.703912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0581743
• LogD (pH = 7.4): 1.0581554
• Log P: 1.0581745
• Molar Refractivity: 43.1837 cm^3
• Polarizability: 16.025099 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%