2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

• ChemBase ID: 243166
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12n(c(c(n1)C)C=O)nc(s2)C
• Canonical SMILES: O=Cc1c(C)nc2n1nc(s2)C
• InChI: InChI=1S/C7H7N3OS/c1-4-6(3-11)10-7(8-4)12-5(2)9-10/h3H,1-2H3
• InChIKey: ZJJUIACYGXTGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• Synonyms: 2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD11886814
• PubChem SID: 164299076
• PubChem CID: 10749912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5807849
• LogD (pH = 7.4): 0.5809973
• Log P: 0.581
• Molar Refractivity: 67.1028 cm^3
• Polarizability: 16.62891 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.093

Product Information

• Purity: 95%