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

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)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-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H23NO3S MolecularWeight: 381.48792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)CCCC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)CCCC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C22H23NO3S/c1-14-11-12-17(13-15(14)2)22(25)16(3)26-21(24)10-6-9-20-23-18-7-4-5-8-19(18)27-20/h4-5,7-8,11-13,16H,6,9-10H2,1-3H3/t16-/m0/s1