4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(1,3-benzothiazol-2-ylmethyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H21N2O2S2+ MolecularWeight: 409.54434

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=NC4=CC=CC=C4S3)C5=CC=CS5

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=NC4=CC=CC=C4S3)C5=CC=CS5

InChI

InChI=1S/C22H20N2O2S2/c1-25-18-12-15(19-7-4-10-27-19)11-16-13-24(8-9-26-22(16)18)14-21-23-17-5-2-3-6-20(17)28-21/h2-7,10-12H,8-9,13-14H2,1H3/p+1