Geometry & MOs

Info

ID:	66770
PubChem CID:	46505233
Reduced:	S2O3N4H12C15 (1)
Stoich.:	A2B3C4D12E15 (1)
Weight, g/mol:	395.087453
ΔH_f, kcal/mol:	-1.53
Dipole, Da:	5.06
IP(EA), eV:	-8.84(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)/C=C\2/C(=N)N3C(=NC2=O)SN=C3SC

DOS

IR

Vibrations