Geometry & MOs

Info

ID:

297568

PubChem CID:

117621994

Reduced:

S2F3O4N7C42H54 (1)

Stoich.:

A2B3C4D7E42F54 (1)

Weight, g/mol:

726.12356

ΔHf, kcal/mol:

-273.66

Dipole, Da:

3.46

IP(EA), eV:

 -9.12(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-1-[(E)-3-bromo-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCC(CC2)C(F)(F)F)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5

DOS

IR

Vibrations