[2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(4,5-dimethyl-2-nitro-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(4,5-dimethyl-2-nitro-anilino)-2-keto-ethyl] ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H21N3O5S2/c1-13-10-16(17(24(27)28)11-14(13)2)22-19(25)12-29-20(26)8-5-9-30-21-23-15-6-3-4-7-18(15)31-21/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,22,25)