Geometry & MOs

Info

ID:	165909
PubChem CID:	74612472
Reduced:	ClSN3O3C21H23 (1)
Stoich.:	ABC3D3E21F23 (1)
Weight, g/mol:	425.140927
ΔH_f, kcal/mol:	-39.51
Dipole, Da:	3.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778961
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1Cl)[NH2+]CC(=O)NC2=NC(=CS2)C3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations