ethyl 5-amino-2-sulfanyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 804426
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: s1c(nc(c1N)C(=O)OCC)S
• Canonical SMILES: CCOC(=O)c1nc(sc1N)S
• InChI: InChI=1S/C6H8N2O2S2/c1-2-10-5(9)3-4(7)12-6(11)8-3/h2,7H2,1H3,(H,8,11)
• InChIKey: RQPDYIIMTWIRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-sulfanyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-sulfanyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-AMINO-2-MERCAPTOTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 52868-64-1

CALCULATED PROPERTIES

• Acid pKa: 7.019357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9302508
• LogD (pH = 7.4): 1.448357
• Log P: 1.9427011
• Molar Refractivity: 49.0117 cm^3
• Polarizability: 18.712748 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%