Geometry & MOs

Info

ID:	86757
PubChem CID:	49888925
Reduced:	N2S2O8H20C25 (1)
Stoich.:	A2B2C8D20E25 (1)
Weight, g/mol:	538.086843
ΔH_f, kcal/mol:	-155.46
Dipole, Da:	5.66
IP(EA), eV:	-9.01(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=CC=C4)OC)[N+](=O)[O-]

DOS

IR

Vibrations