2-(4-fluorobenzamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

• ChemBase ID: 117244
• Molecular Formular: C14H11FN2O3S
• Molecular Mass: 306.3121432
• Monoisotopic Mass: 306.04744144
• SMILES: c12nc(NC(=O)c3ccc(cc3)F)sc2CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1nc(s2)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H11FN2O3S/c15-8-3-1-7(2-4-8)12(18)17-14-16-11-9(13(19)20)5-6-10(11)21-14/h1-4,9H,5-6H2,(H,19,20)(H,16,17,18)
• InChIKey: PQMFIEZLKDVBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorobenzamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• Synonyms: 2-[(4-Fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole- 4-carboxylic acid

Database IDs

• MDL Number: MFCD09864120
• PubChem SID: 162102650
• PubChem CID: 44116801

CALCULATED PROPERTIES

• Acid pKa: 3.4587033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2681546
• LogD (pH = 7.4): -0.09107392
• Log P: 3.299595
• Molar Refractivity: 75.1768 cm^3
• Polarizability: 27.71518 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.243

Product Information

• Purity: 95+%