Geometry & MOs

Info

ID:

88451

PubChem CID:

49903576

Reduced:

ClSN2O6H23C30 (1)

Stoich.:

ABC2D6E23F30 (1)

Weight, g/mol:

619.02351

ΔHf, kcal/mol:

-64.17

Dipole, Da:

6.07

IP(EA), eV:

 -8.91(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5Z)-3-[(2-bromophenyl)methyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC=C3[N+](=O)[O-])Cl)OCC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations