4-[[(E)-[2-methoxy-3-(3-nitrophenyl)phenyl]methylideneamino]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[(E)-[2-methoxy-3-(3-nitrophenyl)phenyl]methylideneamino]carbamothioylamino]benzoic acid Openeye Name: 4-[[(E)-[2-methoxy-3-(3-nitrophenyl)phenyl]methyleneamino]carbamothioylamino]benzoic acid CAS Name: 4-[[[(2E)-2-[[2-methoxy-3-(3-nitrophenyl)phenyl]methylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[(E)-[2-methoxy-3-(3-nitrophenyl)phenyl]methylideneamino]carbamothioylamino]benzoic acid Traditional Name: 4-[[(E)-[2-methoxy-3-(3-nitrophenyl)benzylidene]amino]thiocarbamoylamino]benzoic acid Formula: C22H18N4O5S MolecularWeight: 450.46712

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC=C1C=NNC(=S)NC2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC=C1/C=N/NC(=S)NC2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H18N4O5S/c1-31-20-16(5-3-7-19(20)15-4-2-6-18(12-15)26(29)30)13-23-25-22(32)24-17-10-8-14(9-11-17)21(27)28/h2-13H,1H3,(H,27,28)(H2,24,25,32)/b23-13+