ethyl (E)-4-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylamino]-4-oxidanylidene-but-2-enoate

Systemtic Name: ethyl (E)-4-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylamino]-4-oxidanylidene-but-2-enoate Openeye Name: ethyl (E)-4-[[5-(butanoylamino)-2-chloro-phenyl]carbamothioylamino]-4-oxo-but-2-enoate CAS Name: (E)-4-[[[2-chloro-5-(1-oxobutylamino)anilino]-sulfanylidenemethyl]amino]-4-oxo-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-[[5-(butanoylamino)-2-chlorophenyl]carbamothioylamino]-4-oxobut-2-enoate Traditional Name: (E)-4-[(5-butyramido-2-chloro-phenyl)thiocarbamoylamino]-4-keto-but-2-enoic acid ethyl ester Formula: C17H20ClN3O4S MolecularWeight: 397.8764

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC(=C(C=C1)Cl)NC(=S)NC(=O)C=CC(=O)OCC

Isomeric SMILES

CCCC(=O)NC1=CC(=C(C=C1)Cl)NC(=S)NC(=O)/C=C/C(=O)OCC

InChI

InChI=1S/C17H20ClN3O4S/c1-3-5-14(22)19-11-6-7-12(18)13(10-11)20-17(26)21-15(23)8-9-16(24)25-4-2/h6-10H,3-5H2,1-2H3,(H,19,22)(H2,20,21,23,26)/b9-8+