(2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 3-nitrobenzoate

Systemtic Name: (2,6-dimethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 3-nitrobenzoate Openeye Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2,6-dimethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC)C(=S)N3CCCCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC)C(=S)N3CCCCC3

InChI

InChI=1S/C21H22N2O6S/c1-27-17-12-15(20(30)22-9-4-3-5-10-22)13-18(28-2)19(17)29-21(24)14-7-6-8-16(11-14)23(25)26/h6-8,11-13H,3-5,9-10H2,1-2H3