Geometry & MOs

Info

ID:

219159

PubChem CID:

85091112

Reduced:

BrClN3O6H27C30 (1)

Stoich.:

ABC3D6E27F30 (1)

Weight, g/mol:

470.13608

ΔHf, kcal/mol:

-176.45

Dipole, Da:

2.41

IP(EA), eV:

 -8.45(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-prop-2-enyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)C4=CN=CC=C4)C(=O)C=CC5=CC=C(C=C5)OC)CBr)C(=O)OC.Cl

DOS

IR

Vibrations