Geometry & MOs

Info

ID:	66799
PubChem CID:	46505287
Reduced:	FO2S2N4H13C18 (1)
Stoich.:	AB2C2D4E13F18 (1)
Weight, g/mol:	426.045647
ΔH_f, kcal/mol:	23.67
Dipole, Da:	6.07
IP(EA), eV:	-8.87(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations