Benzothiazole, 4,5,6,7-tetrahydro-2-(2-(5-nitrofuryl)vinyl)-, 3-oxide

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Basic information

CAS: 40019-78-1
Standard SMILES: O=[N+]([O-])c1ccc(/C=C/c2sc3c([n+]2[O-])CCCC3)o1
InChIKey: DHYBHJCBLMOZSN-SOFGYWHQSA-N
Molecular formula: C13H12N2O4S
Average molar mass: 292.31 g/mol
Monoisotopic mass: 292.05177804

Names & identifiers

Preferred name: Benzothiazole, 4,5,6,7-tetrahydro-2-(2-(5-nitrofuryl)vinyl)-, 3-oxide
IUPAC: 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-oxido-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

Names & synonyms

Benzothiazole, 4,5,6,7-tetrahydro-2-(2-(5-nitrofuryl)vinyl)-, 3-oxide40019-78-1RefChem:10793614,5,6,7-Tetrahydro-2-(2-(5-nitrofuryl)vinyl)benzothiazole 3-oxideBenzothiazole, 4,5,6,7-tetrahydro-2-(2-(5-nitro-2-furanyl)ethenyl)-, 3-oxide

Database identifiers

CAS: 40019-78-1
PubChem CID: 6445709

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 113 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 400

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