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

Systemtic Name: 4-methoxy-3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-methoxy-3-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoic acid CAS Name: 4-methoxy-3-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methoxy-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 4-methoxy-3-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C20H20N4O6S MolecularWeight: 444.461

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)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S/c1-30-17-7-5-13(19(26)27)10-14(17)21-20(31)22-18(25)12-4-6-15(16(11-12)24(28)29)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,26,27)(H2,21,22,25,31)