Geometry & MOs

Info

ID:	86723
PubChem CID:	49888674
Reduced:	ClSN3O6H18C24 (1)
Stoich.:	ABC3D6E18F24 (1)
Weight, g/mol:	534.02489
ΔH_f, kcal/mol:	-69.25
Dipole, Da:	6.18
IP(EA), eV:	-9.64(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)Cl)OC4=NC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations