Geometry & MOs

Info

ID:

86302

PubChem CID:

49884004

Reduced:

BrClN2O2C14H17 (1)

Stoich.:

ABC2D2E14F17 (1)

Weight, g/mol:

476.9709

ΔHf, kcal/mol:

-27.58

Dipole, Da:

5.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750084

Charge, e:

 -1

Chem-info

IUPAC name:

2-(dimethylamino)ethyl 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate;chloride

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)CC(=O)C2=CC=C(C=C2)Br.[Cl-]

DOS

IR

Vibrations