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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2171712
CHEMBL2171712
Compound Name ISOTHIAZOLE
ChEMBL Synonyms Isothiazole
Max Phase 0
Trade Names
Molecular Formula C3H3NS

Additional synonyms for CHEMBL2171712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1cnsc1
Standard InChI InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
Standard InChI Key ZLTPDFXIESTBQG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2171712

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
85.1 84.9986 1.14 0 12.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4 1.14 1.14 1 5 0.46

Structural Alerts

There are no structural alerts for CHEMBL2171712

Compound Cross References

ChemSpider ChemSpider:ZLTPDFXIESTBQG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2171712



ACToR 288-16-4
ChEBI 35600
ChemicalBook CB91074072
eMolecules 2721018
EPA CompTox Dashboard DTXSID90182980
FDA SRS 38FAO14250
Mcule MCULE-7711497319
MolPort MolPort-002-744-213
Nikkaji J102.085D
NMRShiftDB 10016220
PubChem 67515
PubChem: Thomson Pharma 14747352
SureChEMBL SCHEMBL17100708 SCHEMBL5679
ZINC ZINC000001847600

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZLTPDFXIESTBQG-UHFFFAOYSA-N spacer
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