Geometry & MOs

Info

ID:	66911
PubChem CID:	46505501
Reduced:	SCl2O2N5C26H31 (1)
Stoich.:	AB2C2D5E26F31 (1)
Weight, g/mol:	585.217653
ΔH_f, kcal/mol:	-41.37
Dipole, Da:	2.83
IP(EA), eV:	-8.33(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-[2-(4-chloroanilino)-2-oxoethyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CCCN2C(C(=O)N(C2=S)C3=CC=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations