Geometry & MOs

Info

ID:

88101

PubChem CID:

49901169

Reduced:

SN6O6H32C33 (1)

Stoich.:

AB6C6D32E33 (1)

Weight, g/mol:

573.02456

ΔHf, kcal/mol:

-93.96

Dipole, Da:

2.72

IP(EA), eV:

 -9.0(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-methoxy-4-[(Z)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-bromobenzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC4=CC=CC=C43)OC5=NC(=NC(=N5)N6CCOCC6)N7CCOCC7

DOS

IR

Vibrations