Geometry & MOs

Info

ID:

145090

PubChem CID:

53459677

Reduced:

BrSN2O6H14C20 (1)

Stoich.:

ABC2D6E14F20 (1)

Weight, g/mol:

491.127683

ΔHf, kcal/mol:

-125.58

Dipole, Da:

6.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.957926

Charge, e:

 -1

Chem-info

IUPAC name:

4-[[6-ethoxycarbonyl-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)Br)OCC(=O)[O-]

DOS

IR

Vibrations