phenethyl 4-[[(3-iodanyl-4-methoxy-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[(3-iodanyl-4-methoxy-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[(3-iodo-4-methoxy-benzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-iodo-4-methoxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(3-iodo-4-methoxy-benzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C21H22IN3O5S MolecularWeight: 555.38595

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2)I

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2)I

InChI

InChI=1S/C21H22IN3O5S/c1-29-17-8-7-15(13-16(17)22)20(28)24-25-21(31)23-18(26)9-10-19(27)30-12-11-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,24,28)(H2,23,25,26,31)