Geometry & MOs

Info

ID:	50285
PubChem CID:	12012801
Reduced:	IOSN2C12H12 (1)
Stoich.:	ABCD2E12F12 (1)
Weight, g/mol:	799.6849
ΔH_f, kcal/mol:	2.09
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771214
Charge, e:	0

Chem-info

IUPAC name:

(1E)-1-(iodomethylidene)-4-phenyl-[1,3]thiazolo[3,2-a]quinazolin-10-ium-5-one;molecular iodine;iodide

Drug info:

PubChemData

Smile

C[N+]1=C2N(C(CS2)CI)C3=CC=CC=C3C1=O

DOS

IR

Vibrations