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

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H23NO3S2 MolecularWeight: 413.55292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23NO3S2/c1-14-10-11-17(13-15(14)2)21(25)16(3)26-20(24)9-6-12-27-22-23-18-7-4-5-8-19(18)28-22/h4-5,7-8,10-11,13,16H,6,9,12H2,1-3H3/t16-/m0/s1