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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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