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

• ChemBase ID: 123887
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: c1(sc(nc1C)Oc1ccc(cc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C17H19NO3S/c1-11-15(16(19)20)22-17(18-11)21-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,20)
• InChIKey: AVXWFFNPPILBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-cyclohexylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-cyclohexylphenoxy)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218240
• PubChem CID: 49651907

CALCULATED PROPERTIES

• Acid pKa: 3.0638542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4489014
• LogD (pH = 7.4): 1.3864524
• Log P: 4.8529577
• Molar Refractivity: 84.8039 cm^3
• Polarizability: 32.818188 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true