Geometry & MOs

Info

ID:

86162

PubChem CID:

49882212

Reduced:

SO3N4C23H26 (1)

Stoich.:

AB3C4D23E26 (1)

Weight, g/mol:

477.092932

ΔHf, kcal/mol:

-40.79

Dipole, Da:

8.11

IP(EA), eV:

 -8.85(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SC(C)C(=O)NC4=CC=CC(=C4C)C

DOS

IR

Vibrations