Geometry & MOs

Info

ID:

62986

PubChem CID:

26737898

Reduced:

FS2N3O3H18C23 (1)

Stoich.:

AB2C3D3E18F23 (1)

Weight, g/mol:

463.102434

ΔHf, kcal/mol:

-29.63

Dipole, Da:

7.75

IP(EA), eV:

 -8.74(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C\4/C(=O)N(C(=S)S4)C5=CC=C(C=C5)F

DOS

IR

Vibrations