Geometry & MOs

Info

ID:

124064

PubChem CID:

50871720

Reduced:

BrON2S2F3H16C23 (1)

Stoich.:

ABC2D2E3F16G23 (1)

Weight, g/mol:

622.166825

ΔHf, kcal/mol:

-93.77

Dipole, Da:

8.18

IP(EA), eV:

 -8.85(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)/C=C/3\C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations