Geometry & MOs

Info

ID:	242933
PubChem CID:	99214366
Reduced:	BrClSO2N3C18H21 (1)
Stoich.:	ABCD2E3F18G21 (1)
Weight, g/mol:	419.0667
ΔH_f, kcal/mol:	-34.24
Dipole, Da:	3.97
IP(EA), eV:	-8.97(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-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)COC3=C(C=C(C=C3)Cl)Br

DOS

IR

Vibrations