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

• ChemBase ID: 117243
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c12nc(NC(=O)c3ccccc3)sc2CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1nc(s2)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H12N2O3S/c17-12(8-4-2-1-3-5-8)16-14-15-11-9(13(18)19)6-7-10(11)20-14/h1-5,9H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: NHLKZTYVPMLBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864119
• PubChem SID: 162102022
• PubChem CID: 44116800

CALCULATED PROPERTIES

• Acid pKa: 3.6111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.272154
• LogD (pH = 7.4): -0.18599263
• Log P: 3.1568933
• Molar Refractivity: 74.9604 cm^3
• Polarizability: 27.94353 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.09

Product Information

• Purity: 95+%