(2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-chloranyl-2-nitro-benzoate

Systemtic Name: (2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-chloranyl-2-nitro-benzoate Openeye Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2,6-dimethoxy-4-[1-pyrrolidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] ester Formula: C20H19ClN2O6S MolecularWeight: 450.89266

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])OC)C(=S)N3CCCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])OC)C(=S)N3CCCC3

InChI

InChI=1S/C20H19ClN2O6S/c1-27-16-9-12(19(30)22-7-3-4-8-22)10-17(28-2)18(16)29-20(24)14-6-5-13(21)11-15(14)23(25)26/h5-6,9-11H,3-4,7-8H2,1-2H3