Geometry & MOs

Info

ID:

304453

PubChem CID:

124600897

Reduced:

S2N4O9H32C35 (1)

Stoich.:

A2B4C9D32E35 (1)

Weight, g/mol:

712.0679

ΔHf, kcal/mol:

-156.81

Dipole, Da:

9.54

IP(EA), eV:

 -8.47(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCCC1=C([C@H](N2C(=O)/C(=C/C3=CN(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC(=C5)[N+](=O)[O-])/SC2=N1)C6=C(C=CC(=C6)OC)OC)C(=O)OCC

DOS

IR

Vibrations