(E)-but-2-enedioic acid; 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethanamine

Systemtic Name: (E)-but-2-enedioic acid; 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethanamine Openeye Name: 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethanamine; fumaric acid CAS Name: (E)-2-butenedioic acid; 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethanamine IUPAC Name: (E)-but-2-enedioic acid; 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethanamine Traditional Name: 5,6-dihydrobenzo[b][1,4]benzothiazepin-6-ylmethylamine; fumaric acid Formula: C18H18N2O4S MolecularWeight: 358.41152

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(NC3=CC=CC=C3S2)CN.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(NC3=CC=CC=C3S2)CN.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H14N2S.C4H4O4/c15-9-12-10-5-1-3-7-13(10)17-14-8-4-2-6-11(14)16-12;5-3(6)1-2-4(7)8/h1-8,12,16H,9,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+