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

Systemtic Name: 4-methyl-3-[(4-morpholin-4-yl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-methyl-3-[(4-morpholino-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 4-methyl-3-[[[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 4-methyl-3-[(4-morpholino-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S/c1-12-2-3-14(19(26)27)10-15(12)21-20(31)22-18(25)13-4-5-16(17(11-13)24(28)29)23-6-8-30-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,21,22,25,31)