Geometry & MOs

Info

ID:	242934
PubChem CID:	99214367
Reduced:	BrOSN3C19H22 (1)
Stoich.:	ABCD3E19F22 (1)
Weight, g/mol:	419.0667
ΔH_f, kcal/mol:	23.86
Dipole, Da:	5.11
IP(EA), eV:	-9.01(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-bromophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCC1=NC(=CS1)CN2CCN(CC2)C(=O)/C=C\C3=CC=C(C=C3)Br

DOS

IR

Vibrations