2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 81013
• Molecular Formular: C11H8BrClN2OS
• Molecular Mass: 331.61602
• Monoisotopic Mass: 329.92292357
• SMILES: n1c(NC(=O)CBr)scc1c1ccc(cc1)Cl
• Canonical SMILES: BrCC(=O)Nc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8BrClN2OS/c12-5-10(16)15-11-14-9(6-17-11)7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16)
• InChIKey: QEAJQJGPXFVEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD00113279
• PubChem SID: 162068132
• PubChem CID: 2776854

CALCULATED PROPERTIES

• Acid pKa: 10.639956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9139552
• LogD (pH = 7.4): 3.913721
• Log P: 3.9139583
• Molar Refractivity: 72.9084 cm^3
• Polarizability: 28.577763 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful