2'-(4-chloro-3-cyano-5-formyl-2-thienylazo)-5'-diethylamino-2-methoxyacetanilide (CHEM044801)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:05 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044801
Identification
Common Name2'-(4-chloro-3-cyano-5-formyl-2-thienylazo)-5'-diethylamino-2-methoxyacetanilide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}-2-methoxyethanimidateGenerator
Chemical FormulaC19H20ClN5O3S
Average Molecular Mass433.910 g/mol
Monoisotopic Mass433.098 g/mol
CAS Registry Number122371-93-1
IUPAC NameN-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}-2-methoxyethanimidic acid
Traditional NameN-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}-2-methoxyethanimidic acid
SMILESCCN(CC)C1=CC(N=C(O)COC)=C(C=C1)N=NC1=C(C#N)C(Cl)=C(S1)C=O
InChI IdentifierInChI=1S/C19H20ClN5O3S/c1-4-25(5-2)12-6-7-14(15(8-12)22-17(27)11-28-3)23-24-19-13(9-21)18(20)16(10-26)29-19/h6-8,10H,4-5,11H2,1-3H3,(H,22,27)
InChI KeySXIKWSUXCBSFTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • N-arylamide
  • Aryl-aldehyde
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Vinylogous halide
  • Thiophene
  • Amino acid or derivatives
  • Azo compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Tertiary amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Carbonitrile
  • Nitrile
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Amine
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.015 g/LALOGPS
logP4.56ALOGPS
logP3.69ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)4.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area110.64 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity119.53 m³·mol⁻¹ChemAxon
Polarizability45 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-02u0-0568900000-9c324e4fdf1c0eae6096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0292-2619200000-a693f8803c1c0dead4ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0400-1911000000-2ff5580312b4acd6fcecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2314900000-7568929647983bc3f3deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2029000000-ed26de4bf48e3f9c7085Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-5900000000-378ea2737156eaf49ba6Spectrum
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 ID12116632
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available