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

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C20H19N3O5S2 MolecularWeight: 445.51196

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H19N3O5S2/c1-13-8-9-14(23(26)27)11-16(13)21-18(24)12-28-19(25)7-4-10-29-20-22-15-5-2-3-6-17(15)30-20/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,24)