7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C25H22N3O2S+ MolecularWeight: 428.52608

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C[NH+]1CC3=CC4=CC=CC=C4N3)C=C(C=C2O)C5=NC6=CC=CC=C6S5

Isomeric SMILES

C1COC2=C(C[NH+]1CC3=CC4=CC=CC=C4N3)C=C(C=C2O)C5=NC6=CC=CC=C6S5

InChI

InChI=1S/C25H21N3O2S/c29-22-13-17(25-27-21-7-3-4-8-23(21)31-25)11-18-14-28(9-10-30-24(18)22)15-19-12-16-5-1-2-6-20(16)26-19/h1-8,11-13,26,29H,9-10,14-15H2/p+1