phenethyl 4-[[2-(4-bromanylphenoxy)ethanoylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[2-(4-bromanylphenoxy)ethanoylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[2-(4-bromophenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[[2-(4-bromophenoxy)acetyl]amino]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C21H22BrN3O5S MolecularWeight: 508.38548

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COC2=CC=C(C=C2)Br

Isomeric SMILES

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COC2=CC=C(C=C2)Br

InChI

InChI=1S/C21H22BrN3O5S/c22-16-6-8-17(9-7-16)30-14-19(27)24-25-21(31)23-18(26)10-11-20(28)29-13-12-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,27)(H2,23,25,26,31)