Geometry & MOs

Info

ID:	193432
PubChem CID:	78394779
Reduced:	NSO4H18C19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	461.92179
ΔH_f, kcal/mol:	-59.45
Dipole, Da:	1.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783475
Charge, e:	-1

Chem-info

IUPAC name:

2-[[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C=CC(=O)[O-])S(=O)(=O)N2CCCC3=CC=CC=C32

DOS

IR

Vibrations