Geometry & MOs

Info

ID:

136770

PubChem CID:

52098022

Reduced:

S2N4O5H22C23 (1)

Stoich.:

A2B4C5D22E23 (1)

Weight, g/mol:

489.183461

ΔHf, kcal/mol:

-46.76

Dipole, Da:

3.87

IP(EA), eV:

 -8.54(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-5-imino-6-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=NN2C(=N)/C(=C/C3=CC(=C(C=C3)OCC4=CC=CC(=C4)C)OC)/C(=O)N=C2S1

DOS

IR

Vibrations