Geometry & MOs

Info

ID:	173642
PubChem CID:	75664515
Reduced:	OSN6H23C24 (1)
Stoich.:	ABC6D23E24 (1)
Weight, g/mol:	440.057967
ΔH_f, kcal/mol:	117.85
Dipole, Da:	8.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776442
Charge, e:	-1

Chem-info

IUPAC name:

4-(1,3-benzothiazol-2-yl)-5-[2,4-bis(difluoromethoxy)phenyl]pent-4-enoate

Drug info:

PubChemData

Smile

CC(=C1C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C4=CC=CC=C4)NCCC[N+]5=CNC=C5

DOS

IR

Vibrations