Geometry & MOs

Info

ID:	86667
PubChem CID:	49888380
Reduced:	BrClSN2O4H22C27 (1)
Stoich.:	ABCD2E4F22G27 (1)
Weight, g/mol:	496.039893
ΔH_f, kcal/mol:	-99.44
Dipole, Da:	4.45
IP(EA), eV:	-8.93(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)Br)NC(=O)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations