[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] ester IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-keto-2-(2,4,5-trimethylphenyl)ethyl] ester Formula: C22H23NO3S2 MolecularWeight: 413.55292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2)C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2)C)C

InChI

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