Geometry & MOs

Info

ID:	67968
PubChem CID:	46507523
Reduced:	FNOSH8C12 (2)
Stoich.:	ABCDE8F12 (2)
Weight, g/mol:	489.013924
ΔH_f, kcal/mol:	-50.15
Dipole, Da:	1.97
IP(EA), eV:	-8.57(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dichlorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2C3=C(SC(=S)N3C4=CC=CC=C4C2=O)C5=CC(=CC=C5)F)F

DOS

IR

Vibrations