Geometry & MOs

Info

ID:

146982

PubChem CID:

53776912

Reduced:

SBr2O4H20C28 (1)

Stoich.:

AB2C4D20E28 (1)

Weight, g/mol:

589.230708

ΔHf, kcal/mol:

-51.58

Dipole, Da:

4.66

IP(EA), eV:

 -9.92(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

tert-butyl N-[3-[[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[(3-ethyl-2H-1,3-benzothiazol-2-yl)methylidene]-3-oxocyclobutylidene]amino]propyl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)CC2=C(C=CC(=C2)Br)S(=O)(=O)C3=C(C=C(C=C3)Br)CC(=O)C4=CC=CC=C4

DOS

IR

Vibrations