Geometry & MOs

Info

ID:	50277
PubChem CID:	12012793
Reduced:	BrOSN2H14C17 (1)
Stoich.:	ABCD2E14F17 (1)
Weight, g/mol:	611.73629
ΔH_f, kcal/mol:	19.33
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774063
Charge, e:	0

Chem-info

IUPAC name:

(1E)-1-(bromomethylidene)-4-phenyl-[1,3]thiazolo[3,2-a]quinazolin-10-ium-5-one;molecular bromine;bromide

Drug info:

PubChemData

Smile

C1C([N+]2=C(S1)N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CBr

DOS

IR

Vibrations