[2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(4-nitroanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-keto-2-(4-nitroanilino)ethyl] ester Formula: C19H17N3O5S2 MolecularWeight: 431.48538

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCCCC(=O)OCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCCCC(=O)OCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H17N3O5S2/c23-17(20-13-7-9-14(10-8-13)22(25)26)12-27-18(24)6-3-11-28-19-21-15-4-1-2-5-16(15)29-19/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,23)