Geometry & MOs

Info

ID:	66201
PubChem CID:	46500422
Reduced:	N2S3O4C21H23 (1)
Stoich.:	A2B3C4D21E23 (1)
Weight, g/mol:	345.142545
ΔH_f, kcal/mol:	-116.41
Dipole, Da:	1.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798473
Charge, e:	1

Chem-info

IUPAC name:

(2E)-3-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methylidene]-5-phenyl-1,3-benzothiazole

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations