2-[4-(4-methylphenyl)-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetic acid

• ChemBase ID: 253047
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1(c(csc1=O)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)scc1c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)10-7-17-12(16)13(10)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: KACFQNORGUIBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetic acid
• IUPAC Traditional name: [4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
• Synonyms: [4-(4-methylphenyl)-2-oxo-1,3-thiazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD08691317
• PubChem SID: 164308957
• PubChem CID: 16227585

CALCULATED PROPERTIES

• Acid pKa: 3.710017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08986549
• LogD (pH = 7.4): -1.4224153
• Log P: 1.8789947
• Molar Refractivity: 66.6371 cm^3
• Polarizability: 25.243408 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%