5-bromo-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide

• ChemBase ID: 265207
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: c1(NC(=O)c2oc(cc2)Br)ncc(s1)C
• Canonical SMILES: Brc1ccc(o1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C9H7BrN2O2S/c1-5-4-11-9(15-5)12-8(13)6-2-3-7(10)14-6/h2-4H,1H3,(H,11,12,13)
• InChIKey: PEZPKRCSYQLBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
• Synonyms: 5-bromo-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide

Database IDs

• MDL Number: MFCD00454533
• PubChem SID: 164321117
• PubChem CID: 5165747

CALCULATED PROPERTIES

• Acid pKa: 8.099452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5823483
• LogD (pH = 7.4): 2.508589
• Log P: 2.583389
• Molar Refractivity: 61.1252 cm^3
• Polarizability: 22.52254 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%