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

• ChemBase ID: 117880
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: c12nc(sc2CCC1C(=O)O)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc2c(s1)CCC2C(=O)O
• InChI: InChI=1S/C9H10N2O4S/c1-15-9(14)11-8-10-6-4(7(12)13)2-3-5(6)16-8/h4H,2-3H2,1H3,(H,12,13)(H,10,11,14)
• InChIKey: HZWABAZZCNOEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653327
• PubChem SID: 162089418
• PubChem CID: 49657935

CALCULATED PROPERTIES

• Acid pKa: 3.625535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.04803932
• LogD (pH = 7.4): -1.4131578
• Log P: 1.92201
• Molar Refractivity: 55.9135 cm^3
• Polarizability: 21.089094 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.714

Product Information

• Purity: 95+%