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

Systemtic Name: 2-methyl-3-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-methyl-3-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoic acid CAS Name: 2-methyl-3-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-methyl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 2-methyl-3-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C20H20N4O5S MolecularWeight: 428.4616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C20H20N4O5S/c1-12-14(19(26)27)5-4-6-15(12)21-20(30)22-18(25)13-7-8-16(17(11-13)24(28)29)23-9-2-3-10-23/h4-8,11H,2-3,9-10H2,1H3,(H,26,27)(H2,21,22,25,30)