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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL297304
CHEMBL297304
Compound Name
ChEMBL Synonyms Benzo[D]Isothiazol-3-One
Max Phase 0
Trade Names
Molecular Formula C7H5NOS

Additional synonyms for CHEMBL297304 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NSc2ccccc12
Standard InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Standard InChI Key DMSMPAJRVJJAGA-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL297304

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
151.2 151.0092 1.59 0 32.86 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.19 - 1.95 1.95 2 10 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL297304. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DMSMPAJRVJJAGA-UHFFFAOYSA-N
PubChem SID: 144210807 SID: 24830158 SID: 26757623 SID: 56373879
Wikipedia Benzisothiazolinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL297304



ACToR 101964-01-6
BindingDB 46658
Brenda 201997 147375
ChEBI 167099
ChemicalBook CB1496512
eMolecules 30424246 521541
EPA CompTox Dashboard DTXSID5032523
FDA SRS HRA0F1A4R3
Human Metabolome Database HMDB0034413
IBM Patent System CFA64DFF151D274E2FCC403740C60C3E
Mcule MCULE-3257757873
MolPort MolPort-023-219-636 MolPort-000-002-044
Nikkaji J7.640F
NMRShiftDB 10023846
PubChem 17520
PubChem: Thomson Pharma 15219248
SureChEMBL SCHEMBL26078
ZINC ZINC000002581983

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