Geometry & MOs

Info

ID:

54650

PubChem CID:

17389043

Reduced:

SN3O7H27C37 (1)

Stoich.:

AB3C7D27E37 (1)

Weight, g/mol:

588.208279

ΔHf, kcal/mol:

-31.97

Dipole, Da:

8.11

IP(EA), eV:

 -8.77(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N(C1C3=C(C=CC4=CC=CC=C43)OC)C(=O)/C(=C\C5=CC=C(O5)C6=CC(=CC=C6)[N+](=O)[O-])/S2)C7=CC=CC=C7

DOS

IR

Vibrations