Geometry & MOs

Info

ID:	37102
PubChem CID:	8016910
Reduced:	FSN2O3C22H30 (1)
Stoich.:	ABC2D3E22F30 (1)
Weight, g/mol:	333.067094
ΔH_f, kcal/mol:	-116.72
Dipole, Da:	4.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753386
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2E)-2-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3F)C(C)C

DOS

IR

Vibrations