Geometry & MOs

Info

ID:	133865
PubChem CID:	51604536
Reduced:	S2N4O5C17H18 (1)
Stoich.:	A2B4C5D17E18 (1)
Weight, g/mol:	494.035964
ΔH_f, kcal/mol:	-87.21
Dipole, Da:	5.6
IP(EA), eV:	-8.97(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(6Z)-5-amino-6-[[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

CCOC1=CC(=CC2=C(N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)N)C=CC1=O

DOS

IR

Vibrations