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

Systemtic Name: [2-[(2-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-(2-methyl-3-nitro-anilino)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-(2-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(2-methyl-3-nitro-anilino)ethyl] ester Formula: C19H17N3O5S MolecularWeight: 399.42038

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H17N3O5S/c1-12-13(6-4-7-15(12)22(25)26)20-17(23)11-27-19(24)10-9-18-21-14-5-2-3-8-16(14)28-18/h2-8H,9-11H2,1H3,(H,20,23)