2-acetamido-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 16040
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: C1(=NC(C(=O)O)CS1)NC(=O)C
• Canonical SMILES: CC(=O)NC1=NC(CS1)C(=O)O
• InChI: InChI=1S/C6H8N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h4H,2H2,1H3,(H,10,11)(H,7,8,9)
• InChIKey: NORZXAUEMHJPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Acetylamino-4,5-dihydro-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00995648
• PubChem SID: 160979347
• PubChem CID: 3100745

CALCULATED PROPERTIES

• Acid pKa: 3.5376086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.15064
• LogD (pH = 7.4): -3.5436926
• Log P: -0.3277656
• Molar Refractivity: 42.969 cm^3
• Polarizability: 16.752926 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false