Geometry & MOs

Info

ID:	427546
PubChem CID:	135159760
Reduced:	ClF2S2O4N5H16C18 (1)
Stoich.:	AB2C2D4E5F16G18 (1)
Weight, g/mol:	391.192963
ΔH_f, kcal/mol:	-160.9
Dipole, Da:	6.43
IP(EA), eV:	-9.3(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate

Drug info:

PubChemData

Smile

COC(=O)C1=C2CC(CN2C(=NC1C3=C(C(=C(C=C3)F)F)Cl)C4=NC=CS4)NS(=O)(=O)N

DOS

IR

Vibrations