[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C22H21NO5S MolecularWeight: 411.47084

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3)OC1

InChI

InChI=1S/C22H21NO5S/c24-17(15-9-10-18-19(13-15)27-12-4-11-26-18)14-28-22(25)8-3-7-21-23-16-5-1-2-6-20(16)29-21/h1-2,5-6,9-10,13H,3-4,7-8,11-12,14H2