Geometry & MOs

Info

ID:	37872
PubChem CID:	8025205
Reduced:	SN2O3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	351.080339
ΔH_f, kcal/mol:	-50.64
Dipole, Da:	4.17
IP(EA), eV:	-8.26(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(E)-4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoate

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1)/C=N\NC(=O)CC2=CC=CS2)OC

DOS

IR

Vibrations