4-methoxy-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 4-methoxy-3-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-methoxy-3-[[3-nitro-4-(1-piperidyl)benzoyl]carbamothioylamino]benzoic acid CAS Name: 4-methoxy-3-[[[[[3-nitro-4-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methoxy-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 4-methoxy-3-[(3-nitro-4-piperidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6S/c1-31-18-8-6-14(20(27)28)11-15(18)22-21(32)23-19(26)13-5-7-16(17(12-13)25(29)30)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,27,28)(H2,22,23,26,32)