[(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [(1S)-2-keto-1-methyl-2-(p-toluidino)ethyl] ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C(C)OC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O3S2/c1-14-9-11-16(12-10-14)22-20(25)15(2)26-19(24)8-5-13-27-21-23-17-6-3-4-7-18(17)28-21/h3-4,6-7,9-12,15H,5,8,13H2,1-2H3,(H,22,25)/t15-/m0/s1