Geometry & MOs

Info

ID:	86872
PubChem CID:	49889864
Reduced:	NSCl3O4H14C21 (1)
Stoich.:	ABC3D4E14F21 (1)
Weight, g/mol:	630.84841
ΔH_f, kcal/mol:	-56.11
Dipole, Da:	0.82
IP(EA), eV:	-9.07(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-bromo-4-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=C(C=C(C=C3)Cl)Cl)Cl)OCC#C

DOS

IR

Vibrations