[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate CAS Name: 5-(1,3-benzothiazol-2-yl)pentanoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Traditional Name: 5-(1,3-benzothiazol-2-yl)valeric acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O5S/c1-14-10-11-15(12-17(14)23(26)27)18(24)13-28-21(25)9-5-4-8-20-22-16-6-2-3-7-19(16)29-20/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3