Geometry & MOs

Info

ID:	66786
PubChem CID:	46505261
Reduced:	S2N4O5C24H24 (1)
Stoich.:	A2B4C5D24E24 (1)
Weight, g/mol:	440.041311
ΔH_f, kcal/mol:	-50.18
Dipole, Da:	5.96
IP(EA), eV:	-8.57(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCCOC2=C(C=C(C=C2OC)/C=C\3/C(=N)N4C(=NC3=O)SN=C4SC)OC

DOS

IR

Vibrations