2-bromo-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 101165
• Molecular Formular: C12H10BrNOS
• Molecular Mass: 296.1829
• Monoisotopic Mass: 294.96664695
• SMILES: c1(sc(nc1C)c1ccccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H10BrNOS/c1-8-11(10(15)7-13)16-12(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: BOMSILGSXFNLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 2-bromo-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-ethanone

Database IDs

• CAS Number: 7520-95-8
• MDL Number: MFCD04071443
• PubChem SID: 162087252
• PubChem CID: 2795492

CALCULATED PROPERTIES

• Acid pKa: 14.210621
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2010932
• LogD (pH = 7.4): 3.2011049
• Log P: 3.201105
• Molar Refractivity: 78.8831 cm^3
• Polarizability: 26.577953 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%