Geometry & MOs

Info

ID:	327705
PubChem CID:	126690813
Reduced:	SN2O2H23C26 (1)
Stoich.:	AB2C2D23E26 (1)
Weight, g/mol:	426.140199
ΔH_f, kcal/mol:	29.22
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.382066
Charge, e:	0

Chem-info

IUPAC name:

6-(2,6-dimethoxyphenyl)-3-methyl-2-(quinolin-4-ylmethylidene)-1,3-benzothiazole

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C3=C(C=CC=C3OC)OC)SC1=CC4=CC=[NH+]C5=CC=CC=C45

DOS

IR

Vibrations