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

• ChemBase ID: 117878
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c12nc(sc2CCC1C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc2c(n1)C(CC2)C(=O)O
• InChI: InChI=1S/C9H10N2O3S/c1-4(12)10-9-11-7-5(8(13)14)2-3-6(7)15-9/h5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: OVIKNVWLRJDMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653325
• PubChem SID: 162089417
• PubChem CID: 49657933

CALCULATED PROPERTIES

• Acid pKa: 3.7085538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48787788
• LogD (pH = 7.4): -1.9994743
• Log P: 1.3027188
• Molar Refractivity: 54.2899 cm^3
• Polarizability: 20.32078 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.428

Product Information

• Purity: 95+%