Geometry & MOs

Info

ID:

141618

PubChem CID:

52903439

Reduced:

SO4N5H22C26 (1)

Stoich.:

AB4C5D22E26 (1)

Weight, g/mol:

509.128351

ΔHf, kcal/mol:

64.92

Dipole, Da:

6.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.888831

Charge, e:

 -1

Chem-info

IUPAC name:

2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-propan-2-ylphenyl)ethanimidate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=C(C=C(C=C2)[N+](=O)[O-])OC)C)/C=C\3/C(=N)[N+]4=C(CSC4=NC3=O)C5=CC=CC=C5

DOS

IR

Vibrations