Geometry & MOs

Info

ID:

178342

PubChem CID:

76312881

Reduced:

SO2N3C13H14 (2)

Stoich.:

AB2C3D13E14 (2)

Weight, g/mol:

485.061017

ΔHf, kcal/mol:

-71.74

Dipole, Da:

9.85

IP(EA), eV:

 -8.04(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C(=NCCN=C2N(C(=C(S2)C(=O)OCC)N)C3=CC=CC=C3)S1)C4=CC=CC=C4)N

DOS

IR

Vibrations