2-cyclopropaneamido-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 19180
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1(sc(nc1C)NC(=O)C1CC1)C(=O)O
• Canonical SMILES: O=C(C1CC1)Nc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C9H10N2O3S/c1-4-6(8(13)14)15-9(10-4)11-7(12)5-2-3-5/h5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: INLJLDHNDACXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(Cyclopropanecarbonyl-amino)-4-methyl-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07788853
• PubChem SID: 160982487
• PubChem CID: 6488183

CALCULATED PROPERTIES

• Acid pKa: 3.0571318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1550592
• LogD (pH = 7.4): -2.2123618
• Log P: 1.2551876
• Molar Refractivity: 54.6337 cm^3
• Polarizability: 20.244102 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false