Geometry & MOs

Info

ID:

171646

PubChem CID:

75409741

Reduced:

S2N3O7C33H33 (1)

Stoich.:

A2B3C7D33E33 (1)

Weight, g/mol:

597.196728

ΔHf, kcal/mol:

-145.08

Dipole, Da:

6.77

IP(EA), eV:

 -8.85(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[(E)-[(2E)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-N,N-diethylbenzenesulfonamide

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C/3\C(=O)N(/C(=C(/C#N)\C(=O)C(C)(C)C)/S3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations