Geometry & MOs

Info

ID:	172086
PubChem CID:	75464478
Reduced:	S2N3O6H19C22 (1)
Stoich.:	A2B3C6D19E22 (1)
Weight, g/mol:	409.109627
ΔH_f, kcal/mol:	-70.14
Dipole, Da:	4.14
IP(EA), eV:	-9.01(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Drug info:

PubChemData

Smile

CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3[N+](=O)[O-])/SC2=N1)C4=CC=CS4)C(=O)OCCOC

DOS

IR

Vibrations