2-[2-(2-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 258158
• Molecular Formular: C12H9FN2O3S
• Molecular Mass: 280.2748632
• Monoisotopic Mass: 280.03179138
• SMILES: c1(NC(=O)c2c(F)cccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C12H9FN2O3S/c13-9-4-2-1-3-8(9)11(18)15-12-14-7(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
• InChIKey: ALDPFXOOBIQABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09046266
• PubChem SID: 164314068
• PubChem CID: 16773899

CALCULATED PROPERTIES

• Acid pKa: 3.5015347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5839329
• LogD (pH = 7.4): -0.8195041
• Log P: 2.5744739
• Molar Refractivity: 67.4252 cm^3
• Polarizability: 24.787893 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%