6-piperazin-1-ylbenzo[b][1,4]benzothiazepine; propanedioic acid

Systemtic Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine; propanedioic acid Openeye Name: malonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine CAS Name: 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine; propanedioic acid IUPAC Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine; propanedioic acid Traditional Name: malonic acid; 6-piperazinobenzo[b][1,4]benzothiazepine Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(C(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(C(=O)O)C(=O)O

InChI

InChI=1S/C17H17N3S.C3H4O4/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;4-2(5)1-3(6)7/h1-8,18H,9-12H2;1H2,(H,4,5)(H,6,7)