Geometry & MOs

Info

ID:

214621

PubChem CID:

85083291

Reduced:

N2O9C29H40 (1)

Stoich.:

A2B9C29D40 (1)

Weight, g/mol:

560.108916

ΔHf, kcal/mol:

-318.54

Dipole, Da:

3.87

IP(EA), eV:

 -8.56(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(4-methylphenyl)methylidene]-2-[4-[5-[(4-methylphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)C1=CC=CC=C1OC)NC(=O)C(CCCC2=CC(=C(C(=C2)OC)OC)OC)C(C(=O)NO)O

DOS

IR

Vibrations