4-(1,2-Benzothiazol-3(2H)-ylidene)-2,3-dichlorocyclohexa-2,5-dien-1-one

HCID 135967775

Notes Reactions

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Basic information

CAS: 85893-94-3
Standard SMILES: Oc1ccc(-c2nsc3ccccc23)c(Cl)c1Cl
InChIKey: FIZTWGHFOKWMHK-UHFFFAOYSA-N
Molecular formula: C13H7Cl2NOS
Average molar mass: 296.2 g/mol
Monoisotopic mass: 294.9625404

Names & identifiers

Preferred name: 4-(1,2-Benzothiazol-3(2H)-ylidene)-2,3-dichlorocyclohexa-2,5-dien-1-one
IUPAC: 4-(1,2-benzothiazol-3-yl)-2,3-dichlorophenol

Names & synonyms

85893-94-3SCHEMBL10570943DTXSID80706775FIZTWGHFOKWMHK-UHFFFAOYSA-N4-(1,2-Benzothiazol-3(2H)-ylidene)-2,3-dichlorocyclohexa-2,5-dien-1-one4-(benzisothiazol-3-yl)-2,3-dichlorophenol

Database identifiers

CAS: 85893-94-3
PubChem CID: 135967775
DTXSID: DTXSID80706775

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 307

Related reactions

3 records

New reaction record

HRID 1607893As productuspto-grants-1989_09

HRID 1607894As reactantuspto-grants-1989_09

HRID 2326229As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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