Geometry & MOs

Info

ID:

304336

PubChem CID:

124541792

Reduced:

N3O9C31H33 (1)

Stoich.:

A3B9C31D33 (1)

Weight, g/mol:

562.9973

ΔHf, kcal/mol:

-240.56

Dipole, Da:

5.58

IP(EA), eV:

 -8.02(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[3-(3H-1,3-benzothiazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)/C=C\2/C(=O)OC3=C([C@H](C4=C(N23)OC(=N4)N)C5=CC(=C(C=C5)OC(C)C)OC)C(=O)OC)OC

DOS

IR

Vibrations