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

• ChemBase ID: 269588
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: c1(sc(nc1C)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H11NOS/c1-8-11(9(2)14)15-12(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: RXSKZUOBXJWMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01871613
• PubChem SID: 164325498
• PubChem CID: 540397

CALCULATED PROPERTIES

• Acid pKa: 14.804053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.478252
• LogD (pH = 7.4): 2.4782658
• Log P: 2.478266
• Molar Refractivity: 71.1464 cm^3
• Polarizability: 23.888208 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%