Geometry & MOs

Info

ID:	88201
PubChem CID:	49902272
Reduced:	BrSCl2N2O4H9C17 (1)
Stoich.:	ABC2D2E4F9G17 (1)
Weight, g/mol:	683.86943
ΔH_f, kcal/mol:	-28.68
Dipole, Da:	4.93
IP(EA), eV:	-9.75(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-bromo-4-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] 4-nitrobenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)[N+](=O)[O-])Cl)/SC2=O)Br

DOS

IR

Vibrations