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

• ChemBase ID: 86650
• Molecular Formular: C12H7ClN2OS2
• Molecular Mass: 294.77978
• Monoisotopic Mass: 293.96883253
• SMILES: n1c2n(ccs2)c(c1Sc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Cl)nc2n1ccs2
• InChI: InChI=1S/C12H7ClN2OS2/c13-8-1-3-9(4-2-8)18-11-10(7-16)15-5-6-17-12(15)14-11/h1-7H
• InChIKey: LVNVTDKIAXLVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chlorophenyl)sulfanyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-[(4-chlorophenyl)sulfanyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-[(4-chlorophenyl)thio]imidazo[2,1-b][1,3]thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 175277-53-9
• MDL Number: MFCD00102585
• PubChem SID: 162073766
• PubChem CID: 2799720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0081744
• LogD (pH = 7.4): 4.0081997
• Log P: 4.0082
• Molar Refractivity: 87.7763 cm^3
• Polarizability: 28.43528 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true