Geometry & MOs

Info

ID:

219761

PubChem CID:

85164867

Reduced:

SO5N7C29H35 (1)

Stoich.:

AB5C7D29E35 (1)

Weight, g/mol:

422.13608

ΔHf, kcal/mol:

-111.73

Dipole, Da:

6.89

IP(EA), eV:

 -8.7(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-[2-(1-methylpyridin-2-ylidene)ethylidene]-1,3-thiazol-3-ium-4-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(CNC(=O)C1=CC2=C(C=C1)N(N=C2)CCCNC3=CC=CC=N3)NS(=O)(=O)NC4=CC=CC=C4

DOS

IR

Vibrations