Geometry & MOs

Info

ID:	165672
PubChem CID:	74582677
Reduced:	NS2O5C26H30 (1)
Stoich.:	AB2C5D26E30 (1)
Weight, g/mol:	456.130326
ΔH_f, kcal/mol:	-86.76
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891390
Charge, e:	-1

Chem-info

IUPAC name:

5-[[3-[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=C2)C=C3C(=NC(=S)S3)[O-])OCC

DOS

IR

Vibrations