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

• ChemBase ID: 30410
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(sc(nc1C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C7H8N2O3S/c1-3-5(6(11)12)13-7(8-3)9-4(2)10/h1-2H3,(H,11,12)(H,8,9,10)
• InChIKey: QNBIYKNODXVOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00548446
• PubChem SID: 160993717
• PubChem CID: 856840

CALCULATED PROPERTIES

• Acid pKa: 3.0572848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9347143
• LogD (pH = 7.4): -2.9921136
• Log P: 0.47539148
• Molar Refractivity: 47.2345 cm^3
• Polarizability: 17.321545 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false