Geometry & MOs

Info

ID:	85857
PubChem CID:	49879780
Reduced:	BrNO2H14C15 (1)
Stoich.:	ABC2D14E15 (1)
Weight, g/mol:	566.219906
ΔH_f, kcal/mol:	-39.03
Dipole, Da:	5.21
IP(EA), eV:	-8.65(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)NC2=C(C=C(C=C2)Br)OC

DOS

IR

Vibrations