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

Systemtic Name: ethyl (E)-4-[[(4-hexoxyphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-but-2-enoate Openeye Name: ethyl (E)-4-[[(4-hexoxybenzoyl)amino]carbamothioylamino]-4-oxo-but-2-enoate CAS Name: (E)-4-[[[[(4-hexoxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxo-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-[[(4-hexoxybenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate Traditional Name: (E)-4-[[(4-hexoxybenzoyl)amino]thiocarbamoylamino]-4-keto-but-2-enoic acid ethyl ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C=CC(=O)OCC

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)/C=C/C(=O)OCC

InChI

InChI=1S/C20H27N3O5S/c1-3-5-6-7-14-28-16-10-8-15(9-11-16)19(26)22-23-20(29)21-17(24)12-13-18(25)27-4-2/h8-13H,3-7,14H2,1-2H3,(H,22,26)(H2,21,23,24,29)/b13-12+