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

• ChemBase ID: 308932
• Molecular Formular: C4H3BrN2OS
• Molecular Mass: 207.04842
• Monoisotopic Mass: 205.91494573
• SMILES: c1(nc(sc1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)Br
• InChI: InChI=1S/C4H3BrN2OS/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)
• InChIKey: FELGLJBDEZWZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-bromo-1,3-thiazole-4-carboxamide
• Synonyms: BroMothiazole-4-carboxaMide; 2-bromo-1,3-thiazole-4-carboxamide

Database IDs

• CAS Number: 848501-94-0
• MDL Number: MFCD11870082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9325963
• LogD (pH = 7.4): 0.9325966
• Log P: 0.9325963
• Molar Refractivity: 37.5976 cm^3
• Polarizability: 14.280109 Å^3
• Polar Surface Area: 55.98 Å^2
• Acid pKa: 13.563812
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%