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

Systemtic Name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(3-thiophenylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(3-thenyl)-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=CSC=C3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CSC=C3)C4=NC5=CC=CC=C5S4

InChI

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