Geometry & MOs

Info

ID:	66813
PubChem CID:	46505311
Reduced:	S2O3N4C18H18 (1)
Stoich.:	A2B3C4D18E18 (1)
Weight, g/mol:	402.082033
ΔH_f, kcal/mol:	22.81
Dipole, Da:	5.34
IP(EA), eV:	-8.61(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-ethylsulfanyl-6-[(Z)-(3-methoxy-4-oxo-5-prop-2-enylcyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCSC1=NSC2=NC(=O)/C(=C\C3=CC(=C(C=C3)OCC=C)OC)/C(=N)N21

DOS

IR

Vibrations