(2-methoxy-4-piperidin-1-ylcarbothioyl-phenyl) 2,4-dinitrobenzoate

Systemtic Name: (2-methoxy-4-piperidin-1-ylcarbothioyl-phenyl) 2,4-dinitrobenzoate Openeye Name: [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 2,4-dinitrobenzoate CAS Name: 2,4-dinitrobenzoic acid [2-methoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 2,4-dinitrobenzoate Traditional Name: 2,4-dinitrobenzoic acid [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C20H19N3O7S MolecularWeight: 445.44576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)N2CCCCC2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)N2CCCCC2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O7S/c1-29-18-11-13(19(31)21-9-3-2-4-10-21)5-8-17(18)30-20(24)15-7-6-14(22(25)26)12-16(15)23(27)28/h5-8,11-12H,2-4,9-10H2,1H3