[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] ester IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(2,4,5-trimethylphenyl)ethyl] ester Formula: C21H21NO3S MolecularWeight: 367.46134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)C)C

InChI

InChI=1S/C21H21NO3S/c1-13-10-15(3)16(11-14(13)2)18(23)12-25-21(24)9-8-20-22-17-6-4-5-7-19(17)26-20/h4-7,10-11H,8-9,12H2,1-3H3