Geometry & MOs

Info

ID:

53478

PubChem CID:

14716258

Reduced:

N2S2O4H29C32 (1)

Stoich.:

A2B2C4D29E32 (1)

Weight, g/mol:

497.063462

ΔHf, kcal/mol:

-37.72

Dipole, Da:

3.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.544052

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5E)-5-[(E,4Z)-4-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C/C(=C\C=C/1\N(C2=C(O1)C3=CC=CC=C3C=C2)CCCS(=O)(=O)O)/C=C/C4=[N+](C5=C(S4)C=CC6=CC=CC=C65)C

DOS

IR

Vibrations