2-(2-propanamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 30121
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-2-6(11)10-8-9-5(4-14-8)3-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
• InChIKey: UPSCTINSVKNADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propanamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-propanamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-Propionylamino-thiazol-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD09047657
• PubChem SID: 160993428
• PubChem CID: 16775230

CALCULATED PROPERTIES

• Acid pKa: 3.8144066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41023836
• LogD (pH = 7.4): -1.9777887
• Log P: 1.2781334
• Molar Refractivity: 51.1652 cm^3
• Polarizability: 19.206621 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false