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

• ChemBase ID: 40306
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12nc(c(n1ccs2)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C13H10N2OS/c1-9-2-4-10(5-3-9)12-11(8-16)15-6-7-17-13(15)14-12/h2-8H,1H3
• InChIKey: NUEBUPJVOGWDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82588-42-9
• MDL Number: MFCD03425723
• PubChem SID: 162045069
• PubChem CID: 333017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8343344
• LogD (pH = 7.4): 2.834498
• Log P: 2.8345
• Molar Refractivity: 79.7793 cm^3
• Polarizability: 26.58907 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%