2-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 122751
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(ncc(s1)CC(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)Cc1cnc(s1)c1ccccc1F
• InChI: InChI=1S/C11H8FNO2S/c12-9-4-2-1-3-8(9)11-13-6-7(16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: QHXSCEXPCSSGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(2-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-(2-(2-fluorophenyl)thiazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162217104
• PubChem CID: 17571655

CALCULATED PROPERTIES

• Acid pKa: 4.2661195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3064269
• LogD (pH = 7.4): -0.42267278
• Log P: 2.5696986
• Molar Refractivity: 67.6761 cm^3
• Polarizability: 22.314552 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true