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

• ChemBase ID: 271507
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: c1(c(nc(s1)Cc1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(nc1C)Cc1ccccc1
• InChI: InChI=1S/C13H13NOS/c1-9-13(10(2)15)16-12(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: OPDVFVZVSSJRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08554746
• PubChem SID: 164327417
• PubChem CID: 19590440

CALCULATED PROPERTIES

• Acid pKa: 14.814396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4108515
• LogD (pH = 7.4): 2.4108996
• Log P: 2.4109004
• Molar Refractivity: 65.2074 cm^3
• Polarizability: 24.96382 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%