[1-[(4-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])OC(=O)CCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])OC(=O)CCCC2=NC3=CC=CC=C3S2

InChI

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