ethyl 5-formyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate

• ChemBase ID: 35266
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: n12c(nc(c1C=O)c1ccccc1)scc2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc2n1c(C=O)c(n2)c1ccccc1
• InChI: InChI=1S/C15H12N2O3S/c1-2-20-14(19)12-9-21-15-16-13(11(8-18)17(12)15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: OUMJASWUOHDNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate
• Synonyms: Ethyl 5-formyl-6-phenylimidazo-[2,1-b][1,3]thiazole-3-carboxylate

Database IDs

• MDL Number: MFCD12027266
• PubChem SID: 160998573
• PubChem CID: 11381045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6215672
• LogD (pH = 7.4): 2.6215997
• Log P: 2.6216
• Molar Refractivity: 91.3895 cm^3
• Polarizability: 31.111416 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false