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

• ChemBase ID: 249808
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: n1c2n(c(c1OC)C=O)ccs2
• Canonical SMILES: COc1nc2n(c1C=O)ccs2
• InChI: InChI=1S/C7H6N2O2S/c1-11-6-5(4-10)9-2-3-12-7(9)8-6/h2-4H,1H3
• InChIKey: BQZZVYHLXZYNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-methoxyimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-methoxyimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD06660547
• PubChem SID: 164305718
• PubChem CID: 406308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72969943
• LogD (pH = 7.4): 0.72969997
• Log P: 0.7297
• Molar Refractivity: 56.7506 cm^3
• Polarizability: 16.514263 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%