3,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 114874
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12n(c(c(n1)C)C=O)c(cs2)C
• Canonical SMILES: O=Cc1c(C)nc2n1c(C)cs2
• InChI: InChI=1S/C8H8N2OS/c1-5-4-12-8-9-6(2)7(3-11)10(5)8/h3-4H,1-2H3
• InChIKey: ZQFFVLCBWVWJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 3,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 3,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde; 3,6-dimethylimidazo[2,1-b]thiazole-5-carbaldehyde; 3,6-Dimethyl-imidazo[2,1-b]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 130182-30-8
• MDL Number: MFCD02707983
• PubChem SID: 162100379
• PubChem CID: 2785411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46668062
• LogD (pH = 7.4): 0.46887198
• Log P: 0.4689
• Molar Refractivity: 59.7151 cm^3
• Polarizability: 17.448807 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Partition Coefficient: 1.032
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%; 95+%