2-oxidanyl-2-phenyl-ethanoic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

Systemtic Name: 2-oxidanyl-2-phenyl-ethanoic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Openeye Name: 2-hydroxy-2-phenyl-acetic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine CAS Name: 2-hydroxy-2-phenylacetic acid; 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine IUPAC Name: 2-hydroxy-2-phenylacetic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Traditional Name: madelic acid; 6-piperazinobenzo[b][1,4]benzothiazepine Formula: C25H25N3O3S MolecularWeight: 447.5493

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1=CC=C(C=C1)C(C(=O)O)O

Isomeric SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1=CC=C(C=C1)C(C(=O)O)O

InChI

InChI=1S/C17H17N3S.C8H8O3/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;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11)