Geometry & MOs

Info

ID:

86147

PubChem CID:

49882158

Reduced:

SO3N4C24H28 (1)

Stoich.:

AB3C4D24E28 (1)

Weight, g/mol:

491.108582

ΔHf, kcal/mol:

-49.27

Dipole, Da:

7.34

IP(EA), eV:

 -8.8(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC=CC(=C2C)C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations