Geometry & MOs

Info

ID:

83456

PubChem CID:

49857613

Reduced:

S3N4O7H22C27 (1)

Stoich.:

A3B4C7D22E27 (1)

Weight, g/mol:

646.155592

ΔHf, kcal/mol:

-65.15

Dipole, Da:

18.26

IP(EA), eV:

 -9.23(-2.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-5-(4-tert-butylphenyl)-4-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

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)C5=NC=CS5

DOS

IR

Vibrations