Geometry & MOs

Info

ID:	191187
PubChem CID:	78116090
Reduced:	SO2N6C20H24 (1)
Stoich.:	AB2C6D20E24 (1)
Weight, g/mol:	448.149301
ΔH_f, kcal/mol:	-15.51
Dipole, Da:	7.73
IP(EA), eV:	-8.82(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3H-1,3-benzothiazol-2-ylidene)-6-[(5,5-difluoropiperidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-one

Drug info:

PubChemData

Smile

CC1CC(CN1)NC2=NC(=NC(=O)C2=C3NC4=CC=CC=C4S3)N5CCOCC5

DOS

IR

Vibrations