2-amino-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 30123
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: c1(c(nc(s1)N)C)C(=O)N
• Canonical SMILES: Nc1nc(c(s1)C(=O)N)C
• InChI: InChI=1S/C5H7N3OS/c1-2-3(4(6)9)10-5(7)8-2/h1H3,(H2,6,9)(H2,7,8)
• InChIKey: GTAXMXNQWKHRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-Amino-4-methyl-thiazole-5-carboxylic acid amide

Database IDs

• MDL Number: MFCD02251180
• PubChem SID: 160993430
• PubChem CID: 1133110

CALCULATED PROPERTIES

• Acid pKa: 13.967477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40078443
• LogD (pH = 7.4): -0.39822015
• Log P: -0.39818746
• Molar Refractivity: 38.8941 cm^3
• Polarizability: 13.981108 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false