methyl 3-[[(3-chlorophenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[(3-chlorophenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[(3-chlorophenyl)carbamothioylamino]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[(3-chloroanilino)-sulfanylidenemethyl]hydrazo]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[(3-chlorophenyl)carbamothioylamino]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[(3-chlorophenyl)thiocarbamoylamino]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C16H13ClN4O5S MolecularWeight: 408.81622

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NNC(=S)NC2=CC(=CC=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)NNC(=S)NC2=CC(=CC=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H13ClN4O5S/c1-26-15(23)10-5-9(6-13(7-10)21(24)25)14(22)19-20-16(27)18-12-4-2-3-11(17)8-12/h2-8H,1H3,(H,19,22)(H2,18,20,27)