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

• ChemBase ID: 269344
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: c1(sc(nc1C)c1ccc(cc1)C)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C13H13NOS/c1-8-4-6-11(7-5-8)13-14-9(2)12(16-13)10(3)15/h4-7H,1-3H3
• InChIKey: DZVDZLFPXREJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07354132
• PubChem SID: 164325254
• PubChem CID: 540529

CALCULATED PROPERTIES

• Acid pKa: 14.812539
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9916723
• LogD (pH = 7.4): 2.991687
• Log P: 2.9916873
• Molar Refractivity: 76.1876 cm^3
• Polarizability: 25.651892 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.405

Product Information

• Purity: 95%