Geometry & MOs

Info

ID:

86129

PubChem CID:

49882112

Reduced:

ClSO3N4H25C27 (1)

Stoich.:

ABC3D4E25F27 (1)

Weight, g/mol:

539.108582

ΔHf, kcal/mol:

-17.54

Dipole, Da:

4.37

IP(EA), eV:

 -8.81(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-4-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SC(C)C(=O)NC5=CC(=C(C=C5)C)Cl

DOS

IR

Vibrations