Geometry & MOs

Info

ID:

83455

PubChem CID:

49857611

Reduced:

S2N3O9H19C28 (1)

Stoich.:

A2B3C9D19E28 (1)

Weight, g/mol:

610.065063

ΔHf, kcal/mol:

-146.15

Dipole, Da:

12.27

IP(EA), eV:

 -9.71(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-tert-butylphenyl)-4-hydroxy-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(1,3-thiazole-2-carbonyl)-2H-pyrrol-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC=C(S3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)C(=O)O)/O

DOS

IR

Vibrations