ethyl 2-amino-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate

• ChemBase ID: 278086
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: N1=C(SC(C1=O)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1SC(=NC1=O)N
• InChI: InChI=1S/C6H8N2O3S/c1-2-11-5(10)3-4(9)8-6(7)12-3/h3H,2H2,1H3,(H2,7,8,9)
• InChIKey: CQVXLJWMOHNTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-oxo-5H-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-amino-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD11977603
• PubChem SID: 164333996
• PubChem CID: 224371

CALCULATED PROPERTIES

• Acid pKa: 3.0587826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5312319
• LogD (pH = 7.4): -3.2762249
• Log P: -0.16301934
• Molar Refractivity: 43.0166 cm^3
• Polarizability: 16.988802 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%