6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 31066
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: n1c2n(c(c1c1cc(OC)ccc1)C=O)ccs2
• Canonical SMILES: O=Cc1c(nc2n1ccs2)c1cccc(c1)OC
• InChI: InChI=1S/C13H10N2O2S/c1-17-10-4-2-3-9(7-10)12-11(8-16)15-5-6-18-13(15)14-12/h2-8H,1H3
• InChIKey: XNIVWULZHPGWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-(3-Methoxy-phenyl)-imidazo[2,1-b]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 439094-67-4
• MDL Number: MFCD02661646
• PubChem SID: 160994373
• PubChem CID: 2759662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.114437
• LogD (pH = 7.4): 2.114598
• Log P: 2.1146
• Molar Refractivity: 81.2013 cm^3
• Polarizability: 27.342754 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false