[2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 5-[(3S)-1,2-dithiolan-3-yl]pentanoate

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 5-[(3S)-1,2-dithiolan-3-yl]pentanoate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate CAS Name: 5-[(3S)-3-dithiolanyl]pentanoic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate Traditional Name: 5-[(3S)-dithiolan-3-yl]valeric acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C17H22N2O5S2 MolecularWeight: 398.49698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCCC2CCSS2

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCCC[C@H]2CCSS2

InChI

InChI=1S/C17H22N2O5S2/c1-12-6-7-13(19(22)23)10-15(12)18-16(20)11-24-17(21)5-3-2-4-14-8-9-25-26-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,20)/t14-/m0/s1