Geometry & MOs

Info

ID:

166376

PubChem CID:

74679883

Reduced:

O2S2N4H25C28 (1)

Stoich.:

A2B2C4D25E28 (1)

Weight, g/mol:

481.100423

ΔHf, kcal/mol:

74.82

Dipole, Da:

8.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.110410

Charge, e:

 1

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(ethylamino)-9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CC4=CC=CC=C4)N(C)CC5=CC=CC=C5

DOS

IR

Vibrations