ethyl (E)-4-oxidanylidene-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]but-2-enoate

Systemtic Name: ethyl (E)-4-oxidanylidene-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]but-2-enoate Openeye Name: ethyl (E)-4-oxo-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]but-2-enoate CAS Name: (E)-4-oxo-4-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-oxo-4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]but-2-enoate Traditional Name: (E)-4-keto-4-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]but-2-enoic acid ethyl ester Formula: C17H21N3O5S2 MolecularWeight: 411.49574

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2

Isomeric SMILES

CCOC(=O)/C=C/C(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2

InChI

InChI=1S/C17H21N3O5S2/c1-2-25-16(22)10-9-15(21)19-17(26)18-13-5-7-14(8-6-13)27(23,24)20-11-3-4-12-20/h5-10H,2-4,11-12H2,1H3,(H2,18,19,21,26)/b10-9+