Geometry & MOs

Info

ID:	171153
PubChem CID:	75336681
Reduced:	BrClFSN2O5H9C17 (1)
Stoich.:	ABCDE2F5G9H17 (1)
Weight, g/mol:	425.068156
ΔH_f, kcal/mol:	-109.09
Dipole, Da:	3.63
IP(EA), eV:	-10.05(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methoxy-4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1F)Cl)CN2C(=O)C(=CC3=C(C(=CC(=C3)Br)[N+](=O)[O-])O)SC2=O

DOS

IR

Vibrations