Geometry & MOs

Info

ID:	66768
PubChem CID:	46505231
Reduced:	S2O4N5H11C17 (1)
Stoich.:	A2B4C5D11E17 (1)
Weight, g/mol:	347.014682
ΔH_f, kcal/mol:	74.69
Dipole, Da:	9.92
IP(EA), eV:	-9.02(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CSC1=NSC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/C(=N)N21

DOS

IR

Vibrations