Geometry & MOs

Info

ID:	191186
PubChem CID:	78116089
Reduced:	SO3N5C21H25 (1)
Stoich.:	AB3C5D21E25 (1)
Weight, g/mol:	412.168145
ΔH_f, kcal/mol:	-72.39
Dipole, Da:	7.37
IP(EA), eV:	-8.74(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C(C1)NC2=NC(=NC(=O)C2=C3NC4=CC=CC=C4S3)N5CCOCC5)O

DOS

IR

Vibrations