Geometry & MOs

Info

ID:

87553

PubChem CID:

49895324

Reduced:

NS2O7H23C26 (1)

Stoich.:

AB2C7D23E26 (1)

Weight, g/mol:

519.161663

ΔHf, kcal/mol:

-194.84

Dipole, Da:

7.83

IP(EA), eV:

 -8.98(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[2,5-dimethyl-3-[(Z)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]phenoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C(=O)/C(=C/C3=CC(=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)OC)OC)/SC2=O

DOS

IR

Vibrations