Geometry & MOs

Info

ID:

62994

PubChem CID:

26737924

Reduced:

SO2N4H22C26 (1)

Stoich.:

AB2C4D22E26 (1)

Weight, g/mol:

492.128983

ΔHf, kcal/mol:

83.97

Dipole, Da:

3.21

IP(EA), eV:

 -8.55(-1.16)

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-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CSC(=N2)/C(=C/C3=CN(N=C3C4=CC5=C(C=C4)OCCCO5)C)/C#N

DOS

IR

Vibrations