Geometry & MOs

Info

ID:

88582

PubChem CID:

49955538

Reduced:

BrSN3O6H25C28 (1)

Stoich.:

ABC3D6E25F28 (1)

Weight, g/mol:

552.07566

ΔHf, kcal/mol:

-103.63

Dipole, Da:

7.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.124696

Charge, e:

 -1

Chem-info

IUPAC name:

(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;bromide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C\2/C(=O)N(C(=NC3=CC=C(C=C3)OC)S2)C4=CC=C(C=C4)OC.[Br-]

DOS

IR

Vibrations