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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)CCC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)CCC2=NC3=CC=CC=C3S2)C

InChI

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