4-methoxy-3-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}benzaldehyde

• ChemBase ID: 35115
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(nc2c([nH]1)ccc(c2)OC)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CSc1nc2c([nH]1)ccc(c2)OC)C=O
• InChI: InChI=1S/C17H16N2O3S/c1-21-13-4-5-14-15(8-13)19-17(18-14)23-10-12-7-11(9-20)3-6-16(12)22-2/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: YZJXMVKZYIBEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]methyl}benzaldehyde
• Synonyms: 4-Methoxy-3-{[(5-methoxy-1H-benzimidazol-2-yl)-thio]methyl}benzaldehyde

Database IDs

• MDL Number: MFCD03030322
• PubChem SID: 160998422
• PubChem CID: 25219621

CALCULATED PROPERTIES

• Acid pKa: 10.762301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.53125
• LogD (pH = 7.4): 3.5888677
• Log P: 3.589826
• Molar Refractivity: 91.3729 cm^3
• Polarizability: 36.068863 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false