Geometry & MOs

Info

ID:	34425
PubChem CID:	7972817
Reduced:	SN3O3C22H30 (1)
Stoich.:	AB3C3D22E30 (1)
Weight, g/mol:	348.077993
ΔH_f, kcal/mol:	-82.05
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.054780
Charge, e:	0

Chem-info

IUPAC name:

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC(C)NC(=O)CSC1=CC=CC=C1C(=O)NC[C@H](C2=CC=CO2)[NH+]3CCCC3

DOS

IR

Vibrations