2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 807515
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(ncc1C(=O)O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-2-8-3-5-9(6-4-8)11-13-7-10(16-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: UWLNOZRTYPCBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-ETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2314863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1519465
• LogD (pH = 7.4): -0.03593681
• Log P: 3.4048212
• Molar Refractivity: 73.0505 cm^3
• Polarizability: 24.337996 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%