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

Systemtic Name: 4-methoxy-3-[(4-morpholin-4-yl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-methoxy-3-[(4-morpholino-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 4-methoxy-3-[[[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methoxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 4-methoxy-3-[(4-morpholino-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C20H20N4O7S MolecularWeight: 460.4604

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O7S/c1-30-17-5-3-13(19(26)27)10-14(17)21-20(32)22-18(25)12-2-4-15(16(11-12)24(28)29)23-6-8-31-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,21,22,25,32)