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

Systemtic Name: 7-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 7-(1,3-benzothiazol-2-yl)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 7-(1,3-benzothiazol-2-yl)-4-(3-thiophenylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 7-(1,3-benzothiazol-2-yl)-4-(3-thenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C21H19N2O2S2+ MolecularWeight: 395.51776

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C[NH+]1CC3=CSC=C3)C=C(C=C2O)C4=NC5=CC=CC=C5S4

Isomeric SMILES

C1COC2=C(C[NH+]1CC3=CSC=C3)C=C(C=C2O)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H18N2O2S2/c24-18-10-15(21-22-17-3-1-2-4-19(17)27-21)9-16-12-23(6-7-25-20(16)18)11-14-5-8-26-13-14/h1-5,8-10,13,24H,6-7,11-12H2/p+1