Geometry & MOs

Info

ID:	86623
PubChem CID:	49887727
Reduced:	BrClFNSO4H18C25 (1)
Stoich.:	ABCDEF4G18H25 (1)
Weight, g/mol:	530.000921
ΔH_f, kcal/mol:	-117.91
Dipole, Da:	4.42
IP(EA), eV:	-8.93(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC=C3Cl)Br)OCC4=CC(=CC=C4)F

DOS

IR

Vibrations