Geometry & MOs

Info

ID:

86055

PubChem CID:

49881412

Reduced:

SO3N6H22C25 (1)

Stoich.:

AB3C6D22E25 (1)

Weight, g/mol:

503.108582

ΔHf, kcal/mol:

45.56

Dipole, Da:

8.77

IP(EA), eV:

 -8.63(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)C(=C4NC5=CC=CC=C5N4)C#N

DOS

IR

Vibrations