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

• ChemBase ID: 10798
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: c1(nc(NC(=O)C)sc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: ZKINQVZUSLLCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-acetamido-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Acetylamino)-1,3-thiazole-4-carboxylic acid; 2-(Acetylamino)-1,3-thiazole-4-carboxylic acid; 2-(Acetamido)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 50602-38-5
• MDL Number: MFCD00623594
• PubChem SID: 160974105
• PubChem CID: 840113

CALCULATED PROPERTIES

• Acid pKa: 3.160806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7165976
• LogD (pH = 7.4): -2.854809
• Log P: 0.5974322
• Molar Refractivity: 42.4869 cm^3
• Polarizability: 15.591052 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C; 315 - 317 °C; 315-317°C
• Hydrophobicity(logP): 0.952

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%