ethyl 5-oxidanylidene-1-phenyl-4-[[(phenylmethyl)carbamothioylamino]methylidene]pyrazole-3-carboxylate

Systemtic Name: ethyl 5-oxidanylidene-1-phenyl-4-[[(phenylmethyl)carbamothioylamino]methylidene]pyrazole-3-carboxylate Openeye Name: ethyl 4-[(benzylcarbamothioylamino)methylene]-5-oxo-1-phenyl-pyrazole-3-carboxylate CAS Name: 5-oxo-1-phenyl-4-[[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]methylidene]-3-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(benzylcarbamothioylamino)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate Traditional Name: 4-[(benzylthiocarbamoylamino)methylene]-5-keto-1-phenyl-2-pyrazoline-3-carboxylic acid ethyl ester Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(C(=O)C1=CNC(=S)NCC2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=NN(C(=O)C1=CNC(=S)NCC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H20N4O3S/c1-2-28-20(27)18-17(19(26)25(24-18)16-11-7-4-8-12-16)14-23-21(29)22-13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H2,22,23,29)