[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H19N3O5S/c1-13-11-14(23(26)27)9-10-15(13)21-18(24)12-28-20(25)8-4-7-19-22-16-5-2-3-6-17(16)29-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,21,24)