phenethyl 4-[[4-[(2-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-[(2-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[[(2-methylphenyl)-oxomethyl]amino]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-(o-toluoylamino)phenyl]thiocarbamoylamino]butyric acid phenethyl ester Formula: C27H27N3O4S MolecularWeight: 489.58598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C27H27N3O4S/c1-19-7-5-6-10-23(19)26(33)28-21-11-13-22(14-12-21)29-27(35)30-24(31)15-16-25(32)34-18-17-20-8-3-2-4-9-20/h2-14H,15-18H2,1H3,(H,28,33)(H2,29,30,31,35)