1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

HCID 686902

Notes Reactions

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Basic information

CAS: 7668-23-7
Standard SMILES: O=S1(=O)N=C(Nc2ccccc2)c2ccccc21
InChIKey: PMSHCTAHVFWNET-UHFFFAOYSA-N
Molecular formula: C13H10N2O2S
Average molar mass: 258.3 g/mol
Monoisotopic mass: 258.04629874

Names & identifiers

Preferred name: 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
IUPAC: 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

Names & synonyms

1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine7668-23-7N-phenyl-1,2-benzisothiazol-3-amine 1,1-dioxideEnamine_001086SCHEMBL8976661CHEMBL4092645PMSHCTAHVFWNET-UHFFFAOYSA-NDTXSID701032819HMS1397B08AKOS000295039CCG-103583NCGC00276561-01

Show more names

ST40771273-anilino-1,2-benzisothiazole 1,1-dioxideAB00123606-04SR-010003943133-(phenylamino)-1lambda,2-benzothiazole-1,1-dioneSR-01000394313-13-anilino-1H-1lambda~6~,2-benzothiazole-1,1-dione

Database identifiers

CAS: 7668-23-7
PubChem CID: 686902
DTXSID: DTXSID701032819
ChEMBL: CHEMBL4092645

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 66.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 432

Related reactions

2 records

New reaction record

HRID 864356As reactantuspto-grants-1996_10

HRID 2136031As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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