[1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C20H18ClN3O5S MolecularWeight: 447.89202

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN3O5S/c1-12(20(26)23-16-11-13(24(27)28)9-10-14(16)21)29-19(25)8-4-7-18-22-15-5-2-3-6-17(15)30-18/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,23,26)