Geometry & MOs

Info

ID:	401774
PubChem CID:	135052498
Reduced:	N2S2O4H6C9 (1)
Stoich.:	A2B2C4D6E9 (1)
Weight, g/mol:	417.03981
ΔH_f, kcal/mol:	-92.01
Dipole, Da:	3.33
IP(EA), eV:	-10.14(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate;bromide

Drug info:

PubChemData

Smile

C1=C(N=C(S1)C(=O)O)CC2=CSC(=N2)C(=O)O

DOS

IR

Vibrations