3,4-dichloro-N-(2-cyanophenyl)isothiazole-5-carboxamide (CHEM044545)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:21:50 UTC
Update Date2016-11-09 01:23:09 UTC
Accession NumberCHEM044545
Identification
Common Name3,4-dichloro-N-(2-cyanophenyl)isothiazole-5-carboxamide
ClassSmall Molecule
DescriptionA monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4-Dichloro-2'-cyano-1,2-thiazole-5-carboxanilideChEBI
3,4-Dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboximidateGenerator
Chemical FormulaC11H5Cl2N3OS
Average Molecular Mass298.140 g/mol
Monoisotopic Mass296.953 g/mol
CAS Registry Number224049-04-1
IUPAC Name3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboximidic acid
Traditional Name3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboximidic acid
SMILESOC(=NC1=CC=CC=C1C#N)C1=C(Cl)C(Cl)=NS1
InChI IdentifierInChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)
InChI KeyWLPCAERCXQSYLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAromatic anilides
Alternative Parents
Substituents
  • Aromatic anilide
  • 2-heteroaryl carboxamide
  • Benzonitrile
  • Thiazolecarboxamide
  • Thiazolecarboxylic acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • Vinylogous halide
  • Thiazole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carbonitrile
  • Nitrile
  • Azacycle
  • Organoheterocyclic compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.014 g/LALOGPS
logP3.05ALOGPS
logP4.18ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)0.57ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.27 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.46 m³·mol⁻¹ChemAxon
Polarizability27.03 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, Positivesplash10-0002-0090000000-ec8096d5c69d572ae594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufs-0930000000-0592be07b9e79cfdc5eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-4930000000-674150b052685d7d7156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-40dd423f347a4fee402eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0910000000-d5f393d3ad79b5eb4160Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-3900000000-2711485244d7030c11dfSpectrum
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 ID83657
PubChem Compound ID9796266
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24025577