ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 810800
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4S/c1-3-19-13(16)10-7-20-12(14-10)9-4-5-11(15(17)18)8(2)6-9/h4-7H,3H2,1-2H3
• InChIKey: FRVKGVRXBYELOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(3-METHYL-4-NITRO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885278-57-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.656349
• LogD (pH = 7.4): 3.6563497
• Log P: 3.6563497
• Molar Refractivity: 84.1316 cm^3
• Polarizability: 28.363247 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%