Geometry & MOs

Info

ID:	88242
PubChem CID:	49902517
Reduced:	BrClINS2O6H18C25 (1)
Stoich.:	ABCDE2F6G18H25 (1)
Weight, g/mol:	461.95212
ΔH_f, kcal/mol:	-136.68
Dipole, Da:	4.32
IP(EA), eV:	-9.44(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-3-[(4-bromophenyl)methyl]-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)Br)I)OS(=O)(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations