2H,3H-imidazo[2,1-b][1,3]thiazole-6-carbaldehyde

• ChemBase ID: 44810
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: c12nc(cn1CCS2)C=O
• Canonical SMILES: O=Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h3-4H,1-2H2
• InChIKey: JSUDYMLJEPHJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-imidazo[2,1-b][1,3]thiazole-6-carbaldehyde
• IUPAC Traditional name: 2H,3H-imidazo[2,1-b][1,3]thiazole-6-carbaldehyde
• Synonyms: 2,3-Dihydroimidazo[2,1-b][1,3]thiazole-6-carbaldehyde

Database IDs

• CAS Number: 157459-71-7
• MDL Number: MFCD11553079
• PubChem SID: 162049573
• PubChem CID: 11240604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3441547
• LogD (pH = 7.4): 1.3467213
• Log P: 1.3467541
• Molar Refractivity: 40.5747 cm^3
• Polarizability: 15.018978 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%