ethyl (E)-4-oxidanylidene-4-[[(4-phenylmethoxyphenyl)carbonylamino]carbamothioylamino]but-2-enoate

Systemtic Name: ethyl (E)-4-oxidanylidene-4-[[(4-phenylmethoxyphenyl)carbonylamino]carbamothioylamino]but-2-enoate Openeye Name: ethyl (E)-4-[[(4-benzyloxybenzoyl)amino]carbamothioylamino]-4-oxo-but-2-enoate CAS Name: (E)-4-oxo-4-[[[[oxo-(4-phenylmethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]amino]-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate Traditional Name: (E)-4-[[(4-benzoxybenzoyl)amino]thiocarbamoylamino]-4-keto-but-2-enoic acid ethyl ester Formula: C21H21N3O5S MolecularWeight: 427.47354

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C21H21N3O5S/c1-2-28-19(26)13-12-18(25)22-21(30)24-23-20(27)16-8-10-17(11-9-16)29-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,23,27)(H2,22,24,25,30)/b13-12+