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

• ChemBase ID: 86654
• Molecular Formular: C13H10N2OS2
• Molecular Mass: 274.3613
• Monoisotopic Mass: 274.02345495
• SMILES: n1c2n(ccs2)c(c1Sc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)C)nc2n1ccs2
• InChI: InChI=1S/C13H10N2OS2/c1-9-2-4-10(5-3-9)18-12-11(8-16)15-6-7-17-13(15)14-12/h2-8H,1H3
• InChIKey: UNIGDMGLJKRXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175277-55-1
• MDL Number: MFCD00102586
• PubChem SID: 162073770
• PubChem CID: 1485926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9573743
• LogD (pH = 7.4): 3.9573996
• Log P: 3.9574
• Molar Refractivity: 88.0127 cm^3
• Polarizability: 28.291065 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true