(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one hydrate

Systemtic Name: (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one hydrate Openeye Name: (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one hydrate CAS Name: (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)-1-piperazinyl]ethylidene]-5-(trifluoromethyl)-3-pyrazolone hydrate IUPAC Name: (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one hydrate Traditional Name: (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazino]ethylidene]-5-(trifluoromethyl)-2-pyrazolin-3-one hydrate Formula: C23H21F4N5O2S MolecularWeight: 507.503753

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C1C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C(F)(F)F)N4CCN(CC4)C5=CC=C(C=C5)F.O

Isomeric SMILES

C/C(=C\1/C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C(F)(F)F)/N4CCN(CC4)C5=CC=C(C=C5)F.O

InChI

InChI=1S/C23H19F4N5OS.H2O/c1-14(30-10-12-31(13-11-30)16-8-6-15(24)7-9-16)19-20(23(25,26)27)29-32(21(19)33)22-28-17-4-2-3-5-18(17)34-22;/h2-9H,10-13H2,1H3;1H2/b19-14+;