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

• ChemBase ID: 250172
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(sc(nc1C)c1ccc(cc1)O)C(=O)C
• Canonical SMILES: Oc1ccc(cc1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C12H11NO2S/c1-7-11(8(2)14)16-12(13-7)9-3-5-10(15)6-4-9/h3-6,15H,1-2H3
• InChIKey: CVFSPXYVIUTMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339544
• PubChem SID: 164306082
• PubChem CID: 7130758

CALCULATED PROPERTIES

• Acid pKa: 9.214996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1746018
• LogD (pH = 7.4): 2.168145
• Log P: 2.1747007
• Molar Refractivity: 73.1273 cm^3
• Polarizability: 24.493801 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%