(2-methoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2-methoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2-methoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H21N3O7S MolecularWeight: 459.47234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2)C(=S)N3CCCCC3)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2)C(=S)N3CCCCC3)OC)[N+](=O)[O-]

InChI

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