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

• ChemBase ID: 78623
• Molecular Formular: C12H11BrN2OS
• Molecular Mass: 311.19754
• Monoisotopic Mass: 309.97754598
• SMILES: n1c(NC(=O)C(Br)C)scc1c1ccccc1
• Canonical SMILES: O=C(C(Br)C)Nc1scc(n1)c1ccccc1
• InChI: InChI=1S/C12H11BrN2OS/c1-8(13)11(16)15-12-14-10(7-17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)
• InChIKey: FRNMHHFTUMOECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01569549
• PubChem SID: 162043386
• PubChem CID: 2774059

CALCULATED PROPERTIES

• Acid pKa: 10.606963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8786747
• LogD (pH = 7.4): 3.8784218
• Log P: 3.878678
• Molar Refractivity: 72.5975 cm^3
• Polarizability: 28.449213 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true