Geometry & MOs

Info

ID:	166989
PubChem CID:	74762020
Reduced:	SO3N6C24H35 (1)
Stoich.:	AB3C6D24E35 (1)
Weight, g/mol:	404.119464
ΔH_f, kcal/mol:	-106.67
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.946046
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C2C(C(=NC(=N2)CC(C)(C)C)SCC(=O)NC3(CCCC3)C#N)C(=O)N(C1=O)C

DOS

IR

Vibrations