[2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(2-methyl-6-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-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-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-6-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/c1-13-6-4-8-15(23(26)27)20(13)22-17(24)12-28-19(25)11-5-10-18-21-14-7-2-3-9-16(14)29-18/h2-4,6-9H,5,10-12H2,1H3,(H,22,24)