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

Systemtic Name: 3-[[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidanylidene-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Openeye Name: 3-[[(E)-[3-methyl-5-oxo-1-(p-tolyl)-4H-pyrazol-4-yl]methyleneamino]carbamothioylamino]benzoic acid CAS Name: 3-[[[(2E)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[(E)-[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Traditional Name: 3-[[(E)-[5-keto-3-methyl-1-(p-tolyl)-2-pyrazolin-4-yl]methyleneamino]thiocarbamoylamino]benzoic acid Formula: C20H19N5O3S MolecularWeight: 409.46156

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)C=NNC(=S)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)/C=N/NC(=S)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H19N5O3S/c1-12-6-8-16(9-7-12)25-18(26)17(13(2)24-25)11-21-23-20(29)22-15-5-3-4-14(10-15)19(27)28/h3-11,17H,1-2H3,(H,27,28)(H2,22,23,29)/b21-11+