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

• ChemBase ID: 81017
• Molecular Formular: C11H9BrN2OS
• Molecular Mass: 297.17096
• Monoisotopic Mass: 295.96189592
• SMILES: n1c(NC(=O)CBr)scc1c1ccccc1
• Canonical SMILES: BrCC(=O)Nc1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H9BrN2OS/c12-6-10(15)14-11-13-9(7-16-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
• InChIKey: LHHABMIHGGMUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[(Bromoacetyl)amino]-4-phenyl-1,3-thiazole; 2-Bromo-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD00178001
• PubChem SID: 162068136
• PubChem CID: 2776857

CALCULATED PROPERTIES

• Acid pKa: 10.639955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3099105
• LogD (pH = 7.4): 3.3096764
• Log P: 3.3099136
• Molar Refractivity: 68.1036 cm^3
• Polarizability: 26.624628 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant