Geometry & MOs

Info

ID:	66814
PubChem CID:	46505312
Reduced:	S2O3N4C18H18 (1)
Stoich.:	A2B3C4D18E18 (1)
Weight, g/mol:	439.113667
ΔH_f, kcal/mol:	8.37
Dipole, Da:	8.05
IP(EA), eV:	-8.78(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSC1=NSC2=NC(=O)C(=C(N21)N)/C=C\3/C=C(C(=O)C(=C3)OC)CC=C

DOS

IR

Vibrations