methyl 5-[[(2-chloranyl-5-nitro-phenyl)carbamothioylamino]methyl]-2-methoxy-benzoate

Systemtic Name: methyl 5-[[(2-chloranyl-5-nitro-phenyl)carbamothioylamino]methyl]-2-methoxy-benzoate Openeye Name: methyl 5-[[(2-chloro-5-nitro-phenyl)carbamothioylamino]methyl]-2-methoxy-benzoate CAS Name: 5-[[[(2-chloro-5-nitroanilino)-sulfanylidenemethyl]amino]methyl]-2-methoxybenzoic acid methyl ester IUPAC Name: methyl 5-[[(2-chloro-5-nitrophenyl)carbamothioylamino]methyl]-2-methoxybenzoate Traditional Name: 5-[[(2-chloro-5-nitro-phenyl)thiocarbamoylamino]methyl]-2-methoxy-benzoic acid methyl ester Formula: C17H16ClN3O5S MolecularWeight: 409.84404

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=O)OC

InChI

InChI=1S/C17H16ClN3O5S/c1-25-15-6-3-10(7-12(15)16(22)26-2)9-19-17(27)20-14-8-11(21(23)24)4-5-13(14)18/h3-8H,9H2,1-2H3,(H2,19,20,27)