1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 269587
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(sc(nc1C)c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C13H13NO2S/c1-8-12(9(2)15)17-13(14-8)10-4-6-11(16-3)7-5-10/h4-7H,1-3H3
• InChIKey: XYAHBKVFLNFHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07326073
• PubChem SID: 164325497
• PubChem CID: 4826336

CALCULATED PROPERTIES

• Acid pKa: 14.817497
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.320579
• LogD (pH = 7.4): 2.3205945
• Log P: 2.3205948
• Molar Refractivity: 77.6096 cm^3
• Polarizability: 26.404272 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%