ethyl 2-(methylsulfanyl)-4-nitro-1,3-thiazole-5-carboxylate

• ChemBase ID: 814640
• Molecular Formular: C7H8N2O4S2
• Molecular Mass: 248.27942
• Monoisotopic Mass: 247.99254875
• SMILES: s1c(nc(c1C(=O)OCC)[N+](=O)[O-])SC
• Canonical SMILES: CCOC(=O)c1sc(nc1[N+](=O)[O-])SC
• InChI: InChI=1S/C7H8N2O4S2/c1-3-13-6(10)4-5(9(11)12)8-7(14-2)15-4/h3H2,1-2H3
• InChIKey: SMAHNOWKBNDHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylsulfanyl)-4-nitro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(methylsulfanyl)-4-nitro-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(methylthio)-4-nitrothiazole-5-carboxylate

Database IDs

• CAS Number: 39736-29-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9716718
• LogD (pH = 7.4): 2.9716718
• Log P: 2.9716718
• Molar Refractivity: 56.6906 cm^3
• Polarizability: 21.456198 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%