[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 4-methylsulfonylbenzoate CAS Name: 4-methylsulfonylbenzoic acid [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-methylsulfonylbenzoate Traditional Name: 4-mesylbenzoic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C20H21NO5S2 MolecularWeight: 419.51444

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C20H21NO5S2/c1-14-11-12-21(17-5-3-4-6-18(17)27-14)19(22)13-26-20(23)15-7-9-16(10-8-15)28(2,24)25/h3-10,14H,11-13H2,1-2H3