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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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