Geometry & MOs

Info

ID:	165668
PubChem CID:	74582673
Reduced:	ClNS2O5C25H27 (1)
Stoich.:	ABC2D5E25F27 (1)
Weight, g/mol:	456.130326
ΔH_f, kcal/mol:	-92.69
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012924
Charge, e:	-1

Chem-info

IUPAC name:

5-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

CCCCCCOC1=CC=C(C=C1)OCCOC2=C(C=C(C=C2Cl)C=C3C(=NC(=S)S3)[O-])OC

DOS

IR

Vibrations