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

• ChemBase ID: 813608
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
• InChIKey: XQBNPFPSRBLFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78979-64-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1429276
• LogD (pH = 7.4): 3.1429284
• Log P: 3.1429284
• Molar Refractivity: 79.0904 cm^3
• Polarizability: 26.60741 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%