Geometry & MOs

Info

ID:	66806
PubChem CID:	46505299
Reduced:	S3N4O4H16C20 (1)
Stoich.:	A3B4C4D16E20 (1)
Weight, g/mol:	409.103103
ΔH_f, kcal/mol:	1.1
Dipole, Da:	4.83
IP(EA), eV:	-8.88(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSC1=NSC2=NC(=O)/C(=C\C3=CC(=C(C=C3)OC(=O)C4=CC=CS4)OC)/C(=N)N21

DOS

IR

Vibrations