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

• ChemBase ID: 64822
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: s1c(cnc1NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1ncc(s1)C(=O)O
• InChI: InChI=1S/C6H6N2O3S/c1-3(9)8-6-7-2-4(12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: SJYFSVDACNOHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-acetamido-1,3-thiazole-5-carboxylic acid
• Synonyms: Acetylaminothiazole-5-carboxylic acid; 2-(Acetylamino)-1,3-thiazole-5-carboxylic acid; 2-Acetamido-5-carboxy-1,3-thiazole; 2-Acetamido-1,3-thiazole-5-carboxylic acid; 2-(acetylamino)-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 1170060-19-1
• MDL Number: MFCD12026330
• PubChem SID: 162030561
• PubChem CID: 44118319

CALCULATED PROPERTIES

• Acid pKa: 3.2094932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9243605
• LogD (pH = 7.4): -3.0998578
• Log P: 0.3440213
• Molar Refractivity: 42.643 cm^3
• Polarizability: 15.594869 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%