Geometry & MOs

Info

ID:

171109

PubChem CID:

75329765

Reduced:

ClS2N3O9H20C26 (1)

Stoich.:

AB2C3D9E20F26 (1)

Weight, g/mol:

583.05653

ΔHf, kcal/mol:

-200.78

Dipole, Da:

4.37

IP(EA), eV:

 -9.26(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[3-[[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]benzonitrile

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2Cl)C=C3C(=O)N(C(=O)S3)CC4=CC=CC=C4[N+](=O)[O-])OC

DOS

IR

Vibrations