Geometry & MOs

Info

ID:	182189
PubChem CID:	76856392
Reduced:	SO3N4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	447.047812
ΔH_f, kcal/mol:	-72.26
Dipole, Da:	10.51
IP(EA), eV:	-8.94(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C=CC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

DOS

IR

Vibrations