Geometry & MOs

Info

ID:	50287
PubChem CID:	12012803
Reduced:	IOSN2H12C17 (1)
Stoich.:	ABCD2E12F17 (1)
Weight, g/mol:	549.72064
ΔH_f, kcal/mol:	87.52
Dipole, Da:	9.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771626
Charge, e:	0

Chem-info

IUPAC name:

(1E)-1-(bromomethylidene)-4-methyl-[1,3]thiazolo[3,2-a]quinazolin-4-ium-5-one;molecular bromine;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations