Geometry & MOs

Info

ID:

424449

PubChem CID:

135122713

Reduced:

ClSN3O3H11C13 (1)

Stoich.:

ABC3D3E11F13 (1)

Weight, g/mol:

582.20248

ΔHf, kcal/mol:

-28.19

Dipole, Da:

2.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.052760

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-2-[(E)-[(E)-2-methyl-3-[4-methyl-2-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CO/C(=C/1\C(=O)N(C2=CC=CC=[N+]21)CC3=CN=C(S3)Cl)/O

DOS

IR

Vibrations