ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate

• ChemBase ID: 115957
• Molecular Formular: C14H11N3O4S
• Molecular Mass: 317.31984
• Monoisotopic Mass: 317.04702685
• SMILES: n12c(nc(c2)c2c([N+](=O)[O-])cccc2)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc2n1cc(n2)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O4S/c1-2-21-13(18)12-8-22-14-15-10(7-16(12)14)9-5-3-4-6-11(9)17(19)20/h3-8H,2H2,1H3
• InChIKey: IRSKLZCUEHZASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
• Synonyms: ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate

Database IDs

• MDL Number: MFCD11222727
• PubChem SID: 162100945
• PubChem CID: 25232522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1347425
• LogD (pH = 7.4): 3.1354904
• Log P: 3.1355
• Molar Refractivity: 92.2527 cm^3
• Polarizability: 31.12045 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.724

Product Information

• Purity: 95%