4-[[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Openeye Name: 4-[[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyleneamino]carbamothioylamino]benzoic acid CAS Name: 4-[[[(2E)-2-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Traditional Name: 4-[[(E)-[1-(3-chlorophenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]methyleneamino]thiocarbamoylamino]benzoic acid Formula: C19H16ClN5O3S MolecularWeight: 429.88004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1C=NNC(=S)NC2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)Cl

Isomeric SMILES

CC1=NN(C(=O)C1/C=N/NC(=S)NC2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C19H16ClN5O3S/c1-11-16(17(26)25(24-11)15-4-2-3-13(20)9-15)10-21-23-19(29)22-14-7-5-12(6-8-14)18(27)28/h2-10,16H,1H3,(H,27,28)(H2,22,23,29)/b21-10+