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

Systemtic Name: 2-chloranyl-4-[(3-nitro-4-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-chloro-4-[[3-nitro-4-(1-piperidyl)benzoyl]carbamothioylamino]benzoic acid CAS Name: 2-chloro-4-[[[[[3-nitro-4-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid Traditional Name: 2-chloro-4-[(3-nitro-4-piperidino-benzoyl)thiocarbamoylamino]benzoic acid Formula: C20H19ClN4O5S MolecularWeight: 462.90666

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC(=C(C=C3)C(=O)O)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC(=C(C=C3)C(=O)O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H19ClN4O5S/c21-15-11-13(5-6-14(15)19(27)28)22-20(31)23-18(26)12-4-7-16(17(10-12)25(29)30)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9H2,(H,27,28)(H2,22,23,26,31)