2-bromo-N-(4-methyl-1,3-thiazol-2-yl)propanamide

• ChemBase ID: 307843
• Molecular Formular: C7H9BrN2OS
• Molecular Mass: 249.12816
• Monoisotopic Mass: 247.96189592
• SMILES: c1(NC(=O)C(Br)C)nc(cs1)C
• Canonical SMILES: O=C(C(Br)C)Nc1scc(n1)C
• InChI: InChI=1S/C7H9BrN2OS/c1-4-3-12-7(9-4)10-6(11)5(2)8/h3,5H,1-2H3,(H,9,10,11)
• InChIKey: NQKIOXSOJPKEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• Synonyms: 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)propanamide

Database IDs

• CAS Number: 879609-86-6
• MDL Number: MFCD08670218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9769686
• LogD (pH = 7.4): 1.9767278
• Log P: 1.9769725
• Molar Refractivity: 52.4248 cm^3
• Polarizability: 19.550915 Å^3
• Polar Surface Area: 41.99 Å^2