Geometry & MOs

Info

ID:

54661

PubChem CID:

17389059

Reduced:

SN3O7H23C28 (1)

Stoich.:

AB3C7D23E28 (1)

Weight, g/mol:

579.086699

ΔHf, kcal/mol:

-87.37

Dipole, Da:

8.05

IP(EA), eV:

 -8.94(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)OC)C(=O)/C(=C\C4=CC=C(O4)C5=CC=C(C=C5)[N+](=O)[O-])/S2)C

DOS

IR

Vibrations