Geometry & MOs

Info

ID:	60134
PubChem CID:	26675745
Reduced:	BrO2N4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	314.108899
ΔH_f, kcal/mol:	-27.95
Dipole, Da:	7.08
IP(EA), eV:	-9.22(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@]1\2CC[C@H](C1(C)C)C/C2=N\NC(=O)CN3C=NC4=C(C3=O)C=C(C=C4)Br

DOS

IR

Vibrations