O1-methyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 5-nitrobenzene-1,3-dicarboxylate

Systemtic Name: O1-methyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 5-nitrobenzene-1,3-dicarboxylate Openeye Name: O1-methyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 5-nitrobenzene-1,3-dicarboxylate CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid O1-methyl ester O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: 1-O-methyl 3-O-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester O1-methyl ester Formula: C21H20N2O7S MolecularWeight: 444.4577

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=CC(=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=CC(=C3)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O7S/c1-13-7-8-22(17-5-3-4-6-18(17)31-13)19(24)12-30-21(26)15-9-14(20(25)29-2)10-16(11-15)23(27)28/h3-6,9-11,13H,7-8,12H2,1-2H3