Geometry & MOs

Info

ID:	435182
PubChem CID:	135183465
Reduced:	ClOSF3N5H21C23 (1)
Stoich.:	ABCD3E5F21G23 (1)
Weight, g/mol:	400.97644
ΔH_f, kcal/mol:	-88.14
Dipole, Da:	3.57
IP(EA), eV:	-8.81(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-3-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-5-chloro-7-fluoro-2,1-benzothiazole

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)C3=C(C=C(C(=C3F)N)C(=S)N4CCN(C[C@@H]4C(F)F)C(=O)C=C)Cl

DOS

IR

Vibrations