Record Information
Version1.0
Creation Date2016-05-22 07:16:54 UTC
Update Date2026-04-14 19:28:11 UTC
Accession NumberCHEM020629
Identification
Common NameZolimidine
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
ZoliridineChEMBL
2-(4-Methylsulphonylphenyl)imidazo[1,2-a]pyridineGenerator
SolimidineMeSH
ZolimidineMeSH
SolmidinMeSH
2-(4-Methanesulphonylphenyl)imidazo[1,2-a]pyridineGenerator
Chemical FormulaC14H12N2O2S
Average Molecular Mass272.320 g/mol
Monoisotopic Mass272.062 g/mol
CAS Registry Number1222-57-7
IUPAC Name2-(4-methanesulfonylphenyl)imidazo[1,2-a]pyridine
Traditional Namezolimidine
SMILESCS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1
InChI IdentifierInChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3
InChI KeyVSLIUWLPFRVCDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 5-phenylimidazole
  • 4-phenylimidazole
  • Imidazopyridine
  • Imidazo[1,2-a]pyridine
  • Benzenesulfonyl group
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Sulfone
  • Sulfonyl
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen 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 Solubility0.019 g/LALOGPS
logP2.43ALOGPS
logP1.63ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.68ChemAxon
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.7 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-2918b02b5b99b34a6814Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-65714f642f7139c37520Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066s-2930000000-049dcdb3f46825bd087dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-6a9ce7507a5b1cab8709Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-c829cfe2517d5aebcb60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7930000000-8934ad2cb2b7917c5facSpectrum
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 IDDB13593
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 LinkZolimidine
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID14652
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available