2-(3-fluorobenzamido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115732
• Molecular Formular: C11H7FN2O3S
• Molecular Mass: 266.2482832
• Monoisotopic Mass: 266.01614131
• SMILES: c1(nc(NC(=O)c2cc(F)ccc2)sc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H7FN2O3S/c12-7-3-1-2-6(4-7)9(15)14-11-13-8(5-18-11)10(16)17/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: ADAONUAYXPHZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorobenzamido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorobenzamido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(3-Fluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09743144
• PubChem SID: 162100680
• PubChem CID: 42281659

CALCULATED PROPERTIES

• Acid pKa: 3.160647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28006884
• LogD (pH = 7.4): -0.86300063
• Log P: 2.5943086
• Molar Refractivity: 63.3738 cm^3
• Polarizability: 22.972168 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.62

Product Information

• Purity: 95+%