Geometry & MOs

Info

ID:	66783
PubChem CID:	46505254
Reduced:	S2O3N4H16C17 (1)
Stoich.:	A2B3C4D16E17 (1)
Weight, g/mol:	423.118753
ΔH_f, kcal/mol:	16.57
Dipole, Da:	7.2
IP(EA), eV:	-8.84(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C/C(=C\C2=C(N3C(=NC2=O)SN=C3SC)N)/C=C(C1=O)CC=C

DOS

IR

Vibrations