2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 17276
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c2ccc(cc2)C)c(sc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)C)C
• InChI: InChI=1S/C13H13NO2S/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)17-9(2)14-13/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: GZMQGCVFOABLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: (2-Methyl-4-p-tolyl-thiazol-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD03964716
• PubChem SID: 160980583
• PubChem CID: 2231549

CALCULATED PROPERTIES

• Acid pKa: 4.8590093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383834
• LogD (pH = 7.4): 0.5687904
• Log P: 3.071788
• Molar Refractivity: 66.6042 cm^3
• Polarizability: 26.760336 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false