Geometry & MOs

Info

ID:

304450

PubChem CID:

124599102

Reduced:

ClSBr2N2F3O5H22C31 (1)

Stoich.:

ABC2D2E3F5G22H31 (1)

Weight, g/mol:

778.99655

ΔHf, kcal/mol:

-231.27

Dipole, Da:

6.69

IP(EA), eV:

 -9.39(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-cyanophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N([C@@H]1C3=CC=C(C=C3)Cl)C(=O)/C(=C/C4=C(C(=CC(=C4)Br)OC)OCC5=CC=C(C=C5)Br)/S2)C(F)(F)F

DOS

IR

Vibrations