4-(4-ethylphenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807414
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(nc(c1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-2-8-3-5-9(6-4-8)10-7-16-11(13-10)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: LYIFKUBYRAUEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-ethylphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(4-ETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9503827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1504047
• LogD (pH = 7.4): 0.1780092
• Log P: 3.6582322
• Molar Refractivity: 62.4062 cm^3
• Polarizability: 25.004183 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%