Geometry & MOs

Info

ID:	86593
PubChem CID:	49887489
Reduced:	INSCl2O5H18C26 (1)
Stoich.:	ABCD2E5F18G26 (1)
Weight, g/mol:	539.019013
ΔH_f, kcal/mol:	-110.63
Dipole, Da:	2.09
IP(EA), eV:	-9.46(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=C(C=C3)Cl)I)OC(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations