Geometry & MOs

Info

ID:	167984
PubChem CID:	74908989
Reduced:	SN4O4C13H17 (1)
Stoich.:	AB4C4D13E17 (1)
Weight, g/mol:	445.146013
ΔH_f, kcal/mol:	-115.52
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827252
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(=O)C(C(=O)C)SC1=NC2C(=[N+]1C)N(C(=O)N(C2=O)C)C

DOS

IR

Vibrations