Geometry & MOs

Info

ID:

317588

PubChem CID:

126644215

Reduced:

ClS2O7N9C53H56 (1)

Stoich.:

AB2C7D9E53F56 (1)

Weight, g/mol:

588.156672

ΔHf, kcal/mol:

-126.78

Dipole, Da:

6.5

IP(EA), eV:

 -8.36(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-1-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-[2-fluoro-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOC4=CC5=C(C=C4)C=C(O5)N(C=O)[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations