[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-benzamido-4-methylsulfanyl-butanoate

Systemtic Name: [2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-benzamido-4-methylsulfanyl-butanoate Openeye Name: [2-(4-bromo-3-methyl-anilino)-2-oxo-ethyl] 2-benzamido-4-methylsulfanyl-butanoate CAS Name: 2-benzamido-4-(methylthio)butanoic acid [2-(4-bromo-3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate Traditional Name: 2-benzamido-4-(methylthio)butyric acid [2-(4-bromo-3-methyl-anilino)-2-keto-ethyl] ester Formula: C21H23BrN2O4S MolecularWeight: 479.38732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)COC(=O)C(CCSC)NC(=O)C2=CC=CC=C2)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)COC(=O)C(CCSC)NC(=O)C2=CC=CC=C2)Br

InChI

InChI=1S/C21H23BrN2O4S/c1-14-12-16(8-9-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)