Geometry & MOs

Info

ID:	165059
PubChem CID:	74491504
Reduced:	SN3O4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	492.055996
ΔH_f, kcal/mol:	-105.33
Dipole, Da:	7.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760425
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

CCN1CC(OC2=CC=CC=C21)C[NH+](C)CC(=O)NC3=CC=C(C=C3)S(=O)(=O)C

DOS

IR

Vibrations