Geometry & MOs

Info

ID:	66193
PubChem CID:	46500408
Reduced:	ClN2O3S3H17C19 (1)
Stoich.:	AB2C3D3E17F19 (1)
Weight, g/mol:	453.016809
ΔH_f, kcal/mol:	-31.71
Dipole, Da:	12.49
IP(EA), eV:	-8.83(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=C1C=CC(=C2)Cl)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

DOS

IR

Vibrations