Geometry & MOs

Info

ID:	173688
PubChem CID:	75669401
Reduced:	SN3O6C18H18 (1)
Stoich.:	AB3C6D18E18 (1)
Weight, g/mol:	476.00416
ΔH_f, kcal/mol:	-159.43
Dipole, Da:	8.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782322
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-4-one

Drug info:

PubChemData

Smile

CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2C(=O)C3CC=CCC3C2=O)[O-]

DOS

IR

Vibrations