Geometry & MOs

Info

ID:	79632
PubChem CID:	49829792
Reduced:	O3N4C23H31 (1)
Stoich.:	A3B4C23D31 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	-94.81
Dipole, Da:	6.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073637
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[5-[(3-cyanophenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3CCCN3C(=O)C[NH3+]

DOS

IR

Vibrations