1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)- (CHEM043069)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:34:29 UTC
Update Date2026-03-31 17:26:36 UTC
Accession NumberCHEM043069
Identification
Common Name1H-Benzimidazole, 2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulphanyl}-6-(difluoromethoxy)-1H-1,3-benzodiazoleGenerator
Chemical FormulaC15H12ClF2N3O2S
Average Molecular Mass371.790 g/mol
Monoisotopic Mass371.031 g/mol
CAS Registry Number368890-20-4
IUPAC Name2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-6-(difluoromethoxy)-1H-1,3-benzodiazole
Traditional Name2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-3H-1,3-benzodiazole
SMILESCOC1=C(Cl)C=CN=C1CSC1=NC2=C(N1)C=C(OC(F)F)C=C2
InChI IdentifierInChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
InChI KeySEHIARBDRGKABK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Aryl thioether
  • Alkyl aryl ether
  • Alkylarylthioether
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Pyridine
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Azacycle
  • Ether
  • Sulfenyl compound
  • Thioether
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0058 g/LALOGPS
logP3.95ALOGPS
logP4.06ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.02 m³·mol⁻¹ChemAxon
Polarizability34.88 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0509000000-4a0d662b386133a34c86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0902000000-21fa8e116141f05116f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-35567fba265a0c1db6e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-9c394e28c273d5ba1387Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-0961000000-ee46fc94c176e5a2db4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p2-1910000000-67a6b55c7539594fafc3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9947631
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available