Geometry & MOs

Info

ID:	145515
PubChem CID:	53536729
Reduced:	O2F3N3H14C16 (1)
Stoich.:	A2B3C3D14E16 (1)
Weight, g/mol:	402.031969
ΔH_f, kcal/mol:	-149.56
Dipole, Da:	6.32
IP(EA), eV:	-9.16(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,1-dioxothiolan-3-yl)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanenitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(F)(F)F)/C(=N\OCC2=CC=C(C=C2)C(=O)N)/N

DOS

IR

Vibrations