Geometry & MOs

Info

ID:	66197
PubChem CID:	46500417
Reduced:	NSO2H11C20 (1)
Stoich.:	ABC2D11E20 (1)
Weight, g/mol:	462.074171
ΔH_f, kcal/mol:	25.35
Dipole, Da:	2.19
IP(EA), eV:	-8.39(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2Z)-2-[[3-(2-hydroxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2N/C(=C\4/C(=O)C5=CC=CC=C5S4)/C3=O

DOS

IR

Vibrations