Geometry & MOs

Info

ID:	79579
PubChem CID:	49829590
Reduced:	N2O2S2H23C24 (1)
Stoich.:	A2B2C2D23E24 (1)
Weight, g/mol:	443.109925
ΔH_f, kcal/mol:	46.24
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.323482
Charge, e:	-1

Chem-info

IUPAC name:

4-[5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

Drug info:

PubChemData

Smile

CSC1=CC2=NC(=C(C=C2C=C1)C[NH2+]CC3COC4=CC=CC=C4O3)C5=CC=CS5

DOS

IR

Vibrations