(2-ethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2-ethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2-ethoxy-4-[4-morpholinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] ester Formula: C21H21N3O8S MolecularWeight: 475.47174

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(=S)N2CCOCC2)OC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])C)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(=S)N2CCOCC2)OC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O8S/c1-3-31-19-12-14(20(33)22-6-8-30-9-7-22)4-5-18(19)32-21(25)15-10-16(23(26)27)13(2)17(11-15)24(28)29/h4-5,10-12H,3,6-9H2,1-2H3