Geometry & MOs

Info

ID:	299193
PubChem CID:	117677402
Reduced:	F3N3O4H18C22 (1)
Stoich.:	A3B3C4D18E22 (1)
Weight, g/mol:	469.189609
ΔH_f, kcal/mol:	-243.84
Dipole, Da:	9.33
IP(EA), eV:	-9.7(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5E)-5-(3H-1,3-benzothiazol-2-ylidene)-4-oxo-6-(piperidin-3-ylamino)pyrimidin-2-yl]-N-methylmorpholine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2C3CCOCC3N(C2=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C(=O)O

DOS

IR

Vibrations