Geometry & MOs

Info

ID:	50289
PubChem CID:	12012805
Reduced:	BrOSN2H10C12 (1)
Stoich.:	ABCD2E10F12 (1)
Weight, g/mol:	737.6693
ΔH_f, kcal/mol:	12.13
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784401
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations