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

• ChemBase ID: 84194
• Molecular Formular: C11H9BrN2OS
• Molecular Mass: 297.17096
• Monoisotopic Mass: 295.96189592
• SMILES: N(c1nccs1)C(=O)C(c1ccccc1)Br
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1nccs1
• InChI: InChI=1S/C11H9BrN2OS/c12-9(8-4-2-1-3-5-8)10(15)14-11-13-6-7-16-11/h1-7,9H,(H,13,14,15)
• InChIKey: MXBOPGZEUZNGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: N1-(1,3-thiazol-2-yl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124746
• PubChem SID: 162071310
• PubChem CID: 2781625

CALCULATED PROPERTIES

• Acid pKa: 10.5733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.213263
• LogD (pH = 7.4): 3.2129908
• Log P: 3.2132676
• Molar Refractivity: 67.6973 cm^3
• Polarizability: 25.378616 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true