Geometry & MOs

Info

ID:	89902
PubChem CID:	49965298
Reduced:	N3O4C21H22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	395.039834
ΔH_f, kcal/mol:	-68.97
Dipole, Da:	4.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030005
Charge, e:	0

Chem-info

IUPAC name:

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)O)[N+]3=CC=CC=C3)OC

DOS

IR

Vibrations