(4S,7S,10aS)-4-[1,3-bis(oxidanylidene)isoindol-2-yl]-5-oxidanylidene-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

Systemtic Name: (4S,7S,10aS)-4-[1,3-bis(oxidanylidene)isoindol-2-yl]-5-oxidanylidene-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Openeye Name: (4S,7S,10aS)-4-(1,3-dioxoisoindolin-2-yl)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid CAS Name: (4S,7S,10aS)-4-(1,3-dioxo-2-isoindolyl)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid IUPAC Name: (4S,7S,10aS)-4-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Traditional Name: (4S,7S,10aS)-5-keto-4-phthalimido-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Formula: C18H18N2O5S MolecularWeight: 374.41092

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(N2C(C1)SCCC(C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)O

Isomeric SMILES

C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)O

InChI

InChI=1S/C18H18N2O5S/c21-15-10-4-1-2-5-11(10)16(22)20(15)12-8-9-26-14-7-3-6-13(18(24)25)19(14)17(12)23/h1-2,4-5,12-14H,3,6-9H2,(H,24,25)/t12-,13-,14-/m0/s1