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

• ChemBase ID: 17279
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c2c(cc(cc2)C)C)c(sc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1C)C)C
• InChI: InChI=1S/C14H15NO2S/c1-8-4-5-11(9(2)6-8)14-12(7-13(16)17)18-10(3)15-14/h4-6H,7H2,1-3H3,(H,16,17)
• InChIKey: LIKOPHODEWFSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(2,4-Dimethyl-phenyl)-2-methyl-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD03450249
• PubChem SID: 160980586
• PubChem CID: 3159723

CALCULATED PROPERTIES

• Acid pKa: 4.9513526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.926193
• LogD (pH = 7.4): 1.1672107
• Log P: 3.5852096
• Molar Refractivity: 71.6454 cm^3
• Polarizability: 28.524178 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