methyl 4-[[2-[4-[(3-methylphenyl)amino]-4-oxidanylidene-butyl]sulfanylethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[4-[(3-methylphenyl)amino]-4-oxidanylidene-butyl]sulfanylethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[4-(3-methylanilino)-4-oxo-butyl]sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[[4-(3-methylanilino)-4-oxobutyl]thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[[4-keto-4-(m-toluidino)butyl]thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)CCCSCC(=O)NCC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)CCCSCC(=O)NCC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C22H26N2O4S/c1-16-5-3-6-19(13-16)24-20(25)7-4-12-29-15-21(26)23-14-17-8-10-18(11-9-17)22(27)28-2/h3,5-6,8-11,13H,4,7,12,14-15H2,1-2H3,(H,23,26)(H,24,25)