Geometry & MOs

Info

ID:	66776
PubChem CID:	46505244
Reduced:	O2S2N4H18C21 (1)
Stoich.:	A2B2C4D18E21 (1)
Weight, g/mol:	336.993946
ΔH_f, kcal/mol:	60.09
Dipole, Da:	5.19
IP(EA), eV:	-8.75(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-5-imino-3-methylsulfanyl-6-[(5-nitrofuran-2-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C\3/C(=N)N4C(=NC3=O)SN=C4SC

DOS

IR

Vibrations