[2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-(2,3-dimethyl-6-nitro-anilino)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-(2,3-dimethyl-6-nitro-anilino)-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C20H19N3O5S/c1-12-7-8-15(23(26)27)20(13(12)2)22-17(24)11-28-19(25)10-9-18-21-14-5-3-4-6-16(14)29-18/h3-8H,9-11H2,1-2H3,(H,22,24)