[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-keto-2-(piazthiol-4-ylamino)ethyl] ester Formula: C21H14N4O5S2 MolecularWeight: 466.48966

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC4=NSN=C43)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC4=NSN=C43)[N+](=O)[O-]

InChI

InChI=1S/C21H14N4O5S2/c26-19(22-15-7-4-8-16-20(15)24-32-23-16)12-30-21(27)13-9-10-18(17(11-13)25(28)29)31-14-5-2-1-3-6-14/h1-11H,12H2,(H,22,26)