2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 121335
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1nccs1
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1nccs1
• InChI: InChI=1S/C10H12N2O3S/c1-10(2)5(6(10)8(14)15)7(13)12-9-11-3-4-16-9/h3-6H,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: LYWNCSZRGOAWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-[(1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-3-(thiazol-2-ylcarbamoyl)cyclopropanecarboxylic acid

Database IDs

• PubChem SID: 162215688
• PubChem CID: 64835172

CALCULATED PROPERTIES

• Acid pKa: 4.003408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36276808
• LogD (pH = 7.4): -2.0137885
• Log P: 1.143606
• Molar Refractivity: 58.2655 cm^3
• Polarizability: 22.1379 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true