Geometry & MOs

Info

ID:

165274

PubChem CID:

74524893

Reduced:

S2N4O4H21C24 (1)

Stoich.:

A2B4C4D21E24 (1)

Weight, g/mol:

431.121158

ΔHf, kcal/mol:

20.74

Dipole, Da:

9.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.223641

Charge, e:

 1

Chem-info

IUPAC name:

3-(3-methoxypropyl)-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

C1CCN(C1)C2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C4C(=O)N(C(=S)S4)CC5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations