6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 35300
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c12nc(c(n1ccs2)C=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc2n(c1C=O)ccs2
• InChI: InChI=1S/C14H12N2OS/c1-2-10-3-5-11(6-4-10)13-12(9-17)16-7-8-18-14(16)15-13/h3-9H,2H2,1H3
• InChIKey: LKNSTDZBILYXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-(4-Ethylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD05179494
• PubChem SID: 160998607
• PubChem CID: 3776261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2306345
• LogD (pH = 7.4): 3.230798
• Log P: 3.2308
• Molar Refractivity: 84.3803 cm^3
• Polarizability: 28.432026 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false