(4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl 4-methylbenzenesulfonate

Systemtic Name: (4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl 4-methylbenzenesulfonate Openeye Name: (4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl ester IUPAC Name: (4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)methyl ester Formula: C23H21NO4S2 MolecularWeight: 439.54714

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21NO4S2/c1-16-11-13-18(14-12-16)30(26,27)28-15-19-22(17-7-3-2-4-8-17)29-21-10-6-5-9-20(21)24-23(19)25/h2-14,19,22H,15H2,1H3,(H,24,25)