Geometry & MOs

Info

ID:

377112

PubChem CID:

134223150

Reduced:

SN3O6H33C36 (1)

Stoich.:

AB3C6D33E36 (1)

Weight, g/mol:

815.178495

ΔHf, kcal/mol:

-85.77

Dipole, Da:

3.82

IP(EA), eV:

 -8.51(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(2-oxobut-3-enoxymethoxy)prop-1-enyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCOC(=O)C=C)/C=N/NC4=NC5=CC=CC=C5S4

DOS

IR

Vibrations