Geometry & MOs

Info

ID:	66826
PubChem CID:	46505334
Reduced:	S2O3N4C18H20 (1)
Stoich.:	A2B3C4D18E20 (1)
Weight, g/mol:	455.072196
ΔH_f, kcal/mol:	-18.0
Dipole, Da:	9.12
IP(EA), eV:	-8.72(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C/C(=C/C2=C(N3C(=NC2=O)SN=C3SCC(C)C)N)/C=CC1=O

DOS

IR

Vibrations