Geometry & MOs

Info

ID:	66801
PubChem CID:	46505290
Reduced:	SN2O2H8C10 (2)
Stoich.:	AB2C2D8E10 (2)
Weight, g/mol:	454.076947
ΔH_f, kcal/mol:	-11.68
Dipole, Da:	7.01
IP(EA), eV:	-8.9(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[5-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CCSC1=NSC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)C(=O)OC)/C(=N)N21

DOS

IR

Vibrations