Geometry & MOs

Info

ID:	88345
PubChem CID:	49902995
Reduced:	BrClN2S2O7H20C26 (1)
Stoich.:	ABC2D2E7F20G26 (1)
Weight, g/mol:	446.97761
ΔH_f, kcal/mol:	-201.52
Dipole, Da:	8.57
IP(EA), eV:	-8.94(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2Br)/C=C\3/C(=O)N(C(=O)S3)CC4=CC(=CC=C4)Cl)OC

DOS

IR

Vibrations