Geometry & MOs

Info

ID:

85674

PubChem CID:

49877951

Reduced:

BrSN2O6C27H27 (1)

Stoich.:

ABC2D6E27F27 (1)

Weight, g/mol:

520.160283

ΔHf, kcal/mol:

-156.63

Dipole, Da:

6.08

IP(EA), eV:

 -8.73(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)/C=C\2/C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C4=CC=CC=C4OC)Br)OC

DOS

IR

Vibrations