Geometry & MOs

Info

ID:	165275
PubChem CID:	74524894
Reduced:	S2O3N4C20H23 (1)
Stoich.:	A2B3C4D20E23 (1)
Weight, g/mol:	483.071621
ΔH_f, kcal/mol:	-20.4
Dipole, Da:	7.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.061194
Charge, e:	1

Chem-info

IUPAC name:

3-[(2-chlorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-yl-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

COCCCN1C(=O)C(=CC2=C(N=C3C=CC=C[NH+]3C2=O)N4CCCC4)SC1=S

DOS

IR

Vibrations