ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate

• ChemBase ID: 35264
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C14H12N2O2S/c1-2-18-13(17)12-9-19-14-15-11(8-16(12)14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: AKUAOHJSADUKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate
• Synonyms: Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate

Database IDs

• CAS Number: 752244-05-6
• MDL Number: MFCD11222706
• PubChem SID: 160998571
• PubChem CID: 11173322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1809325
• LogD (pH = 7.4): 3.1818879
• Log P: 3.1819
• Molar Refractivity: 84.928 cm^3
• Polarizability: 29.193787 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false