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

• ChemBase ID: 117879
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12nc(NC(=O)C3CC3)sc2CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1nc(s2)NC(=O)C1CC1
• InChI: InChI=1S/C11H12N2O3S/c14-9(5-1-2-5)13-11-12-8-6(10(15)16)3-4-7(8)17-11/h5-6H,1-4H2,(H,15,16)(H,12,13,14)
• InChIKey: MYMJWPGYKCOHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653326
• PubChem SID: 162089516
• PubChem CID: 49657934

CALCULATED PROPERTIES

• Acid pKa: 3.83269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41185036
• LogD (pH = 7.4): -1.1647612
• Log P: 2.082515
• Molar Refractivity: 61.6891 cm^3
• Polarizability: 23.251112 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.779

Product Information

• Purity: 95+%