Geometry & MOs

Info

ID:	50279
PubChem CID:	12012795
Reduced:	BrOSN2H12C17 (1)
Stoich.:	ABCD2E12F17 (1)
Weight, g/mol:	1055.5095
ΔH_f, kcal/mol:	45.89
Dipole, Da:	2.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801809
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1/C(=C\Br)/[N+]2=C(S1)N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations