Geometry & MOs

Info

ID:	66195
PubChem CID:	46500411
Reduced:	ClN2O3S3H18C19 (1)
Stoich.:	AB2C3D3E18F19 (1)
Weight, g/mol:	255.095595
ΔH_f, kcal/mol:	-56.5
Dipole, Da:	6.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972015
Charge, e:	1

Chem-info

IUPAC name:

(2E)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=CC=CC=C21)/C=C\3/N(C4=C(S3)C=C(C=C4)Cl)CCCS(=O)(=O)O

DOS

IR

Vibrations