Geometry & MOs

Info

ID:	166619
PubChem CID:	74718017
Reduced:	O2N3C22H24 (1)
Stoich.:	A2B3C22D24 (1)
Weight, g/mol:	466.147038
ΔH_f, kcal/mol:	40.99
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984957
Charge, e:	1

Chem-info

IUPAC name:

3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3CC[NH+](C3)CC4=CC=CC=C4

DOS

IR

Vibrations