2-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one

Systemtic Name: 2-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Openeye Name: 2-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one CAS Name: 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazin-1-iumyl]methyl]-1,2-benzothiazol-3-one IUPAC Name: 2-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Traditional Name: 2-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Formula: C18H18F3N4OS+ MolecularWeight: 395.42193

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3S2)C4=NC=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3S2)C4=NC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C18H17F3N4OS/c19-18(20,21)13-5-6-16(22-11-13)24-9-7-23(8-10-24)12-25-17(26)14-3-1-2-4-15(14)27-25/h1-6,11H,7-10,12H2/p+1