(2-ethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 2-chloranyl-4-nitro-benzoate

Systemtic Name: (2-ethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 2-chloranyl-4-nitro-benzoate Openeye Name: [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid [2-ethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H21ClN2O5S MolecularWeight: 448.91984

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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-])Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN2O5S/c1-2-28-19-12-14(20(30)23-10-4-3-5-11-23)6-9-18(19)29-21(25)16-8-7-15(24(26)27)13-17(16)22/h6-9,12-13H,2-5,10-11H2,1H3