2-(1,3-benzothiazol-2-yl)-4-[(pyridin-1-ium-3-ylmethylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-[(pyridin-1-ium-3-ylmethylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-[(pyridin-1-ium-3-ylmethylamino)methylene]-5-(trifluoromethyl)pyrazol-3-one CAS Name: 2-(1,3-benzothiazol-2-yl)-4-[(3-pyridin-1-iumylmethylamino)methylidene]-5-(trifluoromethyl)-3-pyrazolone IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[(pyridin-1-ium-3-ylmethylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-[(pyridin-1-ium-3-ylmethylamino)methylene]-5-(trifluoromethyl)-2-pyrazolin-3-one Formula: C18H13F3N5OS+ MolecularWeight: 404.38893

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)N3C(=O)C(=CNCC4=C[NH+]=CC=C4)C(=N3)C(F)(F)F

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)N3C(=O)C(=CNCC4=C[NH+]=CC=C4)C(=N3)C(F)(F)F

InChI

InChI=1S/C18H12F3N5OS/c19-18(20,21)15-12(10-23-9-11-4-3-7-22-8-11)16(27)26(25-15)17-24-13-5-1-2-6-14(13)28-17/h1-8,10,23H,9H2/p+1