Geometry & MOs

Info

ID:	304329
PubChem CID:	124528159
Reduced:	N2O2C13H20 (1)
Stoich.:	A2B2C13D20 (1)
Weight, g/mol:	536.078441
ΔH_f, kcal/mol:	-79.54
Dipole, Da:	1.84
IP(EA), eV:	-8.65(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(3-ethoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)O)CN[C@@H](C)[C@H]2CCCO2

DOS

IR

Vibrations