2-(1,3-benzothiazol-2-yl)-4-(C-ethyl-N-heptyl-carbonimidoyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-(C-ethyl-N-heptyl-carbonimidoyl)-5-(trifluoromethyl)-4H-pyrazol-3-one Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-(C-ethyl-N-heptyl-carbonimidoyl)-5-(trifluoromethyl)-4H-pyrazol-3-one CAS Name: 2-(1,3-benzothiazol-2-yl)-4-(1-heptyliminopropyl)-5-(trifluoromethyl)-4H-pyrazol-3-one IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-(C-ethyl-N-heptylcarbonimidoyl)-5-(trifluoromethyl)-4H-pyrazol-3-one Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-(C-ethyl-N-heptyl-carbonimidoyl)-5-(trifluoromethyl)-2-pyrazolin-3-one Formula: C21H25F3N4OS MolecularWeight: 438.50961

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN=C(CC)C1C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C(F)(F)F

Isomeric SMILES

CCCCCCCN=C(CC)C1C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C(F)(F)F

InChI

InChI=1S/C21H25F3N4OS/c1-3-5-6-7-10-13-25-14(4-2)17-18(21(22,23)24)27-28(19(17)29)20-26-15-11-8-9-12-16(15)30-20/h8-9,11-12,17H,3-7,10,13H2,1-2H3