ethyl (E)-4-oxidanylidene-4-[(pyridin-4-ylcarbonylamino)carbamothioylamino]but-2-enoate

Systemtic Name: ethyl (E)-4-oxidanylidene-4-[(pyridin-4-ylcarbonylamino)carbamothioylamino]but-2-enoate Openeye Name: ethyl (E)-4-oxo-4-[(pyridine-4-carbonylamino)carbamothioylamino]but-2-enoate CAS Name: (E)-4-oxo-4-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-oxo-4-[(pyridine-4-carbonylamino)carbamothioylamino]but-2-enoate Traditional Name: (E)-4-(isonicotinamidothiocarbamoylamino)-4-keto-but-2-enoic acid ethyl ester Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(=O)NC(=S)NNC(=O)C1=CC=NC=C1

Isomeric SMILES

CCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)C1=CC=NC=C1

InChI

InChI=1S/C13H14N4O4S/c1-2-21-11(19)4-3-10(18)15-13(22)17-16-12(20)9-5-7-14-8-6-9/h3-8H,2H2,1H3,(H,16,20)(H2,15,17,18,22)/b4-3+