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

Systemtic Name: (2-ethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 2,4-dinitrobenzoate Openeye Name: [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 2,4-dinitrobenzoate CAS Name: 2,4-dinitrobenzoic acid [2-ethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 2,4-dinitrobenzoate Traditional Name: 2,4-dinitrobenzoic acid [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(=S)N2CCCCC2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(=S)N2CCCCC2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O7S/c1-2-30-19-12-14(20(32)22-10-4-3-5-11-22)6-9-18(19)31-21(25)16-8-7-15(23(26)27)13-17(16)24(28)29/h6-9,12-13H,2-5,10-11H2,1H3