Geometry & MOs

Info

ID:	87940
PubChem CID:	49898855
Reduced:	SCl2N2O2H20C27 (1)
Stoich.:	AB2C2D2E20F27 (1)
Weight, g/mol:	546.055543
ΔH_f, kcal/mol:	-2.44
Dipole, Da:	8.42
IP(EA), eV:	-8.6(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=C(C(=CC=C2)Cl)Cl)C)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations