Geometry & MOs

Info

ID:

83454

PubChem CID:

49857610

Reduced:

S2N3O7H29C32 (1)

Stoich.:

A2B3C7D29E32 (1)

Weight, g/mol:

605.056272

ΔHf, kcal/mol:

-87.74

Dipole, Da:

6.73

IP(EA), eV:

 -9.59(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NC=C(S3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])O)C(=O)CCC5=CC=CC=C5

DOS

IR

Vibrations