Geometry & MOs

Info

ID:	66198
PubChem CID:	46500418
Reduced:	N2S3O4C21H22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	355.093881
ΔH_f, kcal/mol:	-93.94
Dipole, Da:	13.35
IP(EA), eV:	-8.63(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+](=C(S2)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])CCO

DOS

IR

Vibrations