Geometry & MOs

Info

ID:

171630

PubChem CID:

75408513

Reduced:

N4H39C43 (1)

Stoich.:

A4B39C43 (1)

Weight, g/mol:

674.055088

ΔHf, kcal/mol:

163.55

Dipole, Da:

2.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.557822

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3E)-2-oxo-3-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-sulfanylidenepyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=NC=CC4=CC=CC=C43)[N+](=C1/C=C\C=C/5\C(C6=C(N5C)C=CC(=C6)C7=NC=CC8=CC=CC=C87)(C)C)C)C

DOS

IR

Vibrations