Geometry & MOs

Info

ID:	167974
PubChem CID:	74907634
Reduced:	OCl2N2S2H12C17 (1)
Stoich.:	AB2C2D2E12F17 (1)
Weight, g/mol:	454.105939
ΔH_f, kcal/mol:	53.29
Dipole, Da:	1.74
IP(EA), eV:	-8.93(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide

Drug info:

PubChemData

Smile

C=CCN1C2=C(C=C(C=C2Cl)Cl)SC1=NC(=O)C=CC3=CC=CS3

DOS

IR

Vibrations