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

• ChemBase ID: 124102
• Molecular Formular: C11H8FNO3S
• Molecular Mass: 253.2495232
• Monoisotopic Mass: 253.02089234
• SMILES: c1(sc(nc1C)Oc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO3S/c1-6-9(10(14)15)17-11(13-6)16-8-5-3-2-4-7(8)12/h2-5H,1H3,(H,14,15)
• InChIKey: YISGZROOGUBHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218455
• PubChem CID: 49651968

CALCULATED PROPERTIES

• Acid pKa: 3.0627997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4756434
• LogD (pH = 7.4): -0.58597684
• Log P: 2.8806703
• Molar Refractivity: 58.8287 cm^3
• Polarizability: 22.402002 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true