(2-methoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-chloranyl-2-nitro-benzoate

Systemtic Name: (2-methoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-chloranyl-2-nitro-benzoate Openeye Name: [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2-methoxy-4-[1-pyrrolidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] ester Formula: C19H17ClN2O5S MolecularWeight: 420.86668

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)N2CCCC2)OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)N2CCCC2)OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C19H17ClN2O5S/c1-26-17-10-12(18(28)21-8-2-3-9-21)4-7-16(17)27-19(23)14-6-5-13(20)11-15(14)22(24)25/h4-7,10-11H,2-3,8-9H2,1H3