8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-keto-2-(trifluoromethyl)chromen-7-olate Formula: C24H21F3N2O3S MolecularWeight: 474.49535

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C(F)(F)F)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C(F)(F)F)[O-]

InChI

InChI=1S/C24H21F3N2O3S/c25-24(26,27)22-19(23-28-16-7-3-4-8-18(16)33-23)20(31)14-9-10-17(30)15(21(14)32-22)13-29-11-5-1-2-6-12-29/h3-4,7-10,30H,1-2,5-6,11-13H2