Geometry & MOs

Info

ID:

88512

PubChem CID:

49903983

Reduced:

BrSN3O8H20C26 (1)

Stoich.:

ABC3D8E20F26 (1)

Weight, g/mol:

524.0445

ΔHf, kcal/mol:

-74.03

Dipole, Da:

10.43

IP(EA), eV:

 -9.13(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-methoxy-5-[(Z)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC=C3[N+](=O)[O-])Br)OCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations