Geometry & MOs

Info

ID:

141619

PubChem CID:

52903440

Reduced:

SN4O4H21C28 (1)

Stoich.:

AB4C4D21E28 (1)

Weight, g/mol:

510.136176

ΔHf, kcal/mol:

78.79

Dipole, Da:

5.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.111239

Charge, e:

 0

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)acetamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N=C(C(=C2N(C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/S2)C4=CC=CC=C4)C#N)[O-]

DOS

IR

Vibrations