Geometry & MOs

Info

ID:	66194
PubChem CID:	46500409
Reduced:	ClN2O3S3H18C19 (1)
Stoich.:	AB2C3D3E18F19 (1)
Weight, g/mol:	453.016809
ΔH_f, kcal/mol:	-60.3
Dipole, Da:	8.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.038043
Charge, e:	1

Chem-info

IUPAC name:

3-[(2Z)-6-chloro-2-[(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