Geometry & MOs

Info

ID:	166939
PubChem CID:	74757272
Reduced:	SN4O5C22H33 (1)
Stoich.:	AB4C5D22E33 (1)
Weight, g/mol:	426.136176
ΔH_f, kcal/mol:	-163.07
Dipole, Da:	9.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756501
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)[NH+]3CCN(CC3)C(=O)C4CCCO4

DOS

IR

Vibrations