Geometry & MOs

Info

ID:	86716
PubChem CID:	49888630
Reduced:	NSO4C23H25 (1)
Stoich.:	ABC4D23E25 (1)
Weight, g/mol:	494.033935
ΔH_f, kcal/mol:	-116.34
Dipole, Da:	4.0
IP(EA), eV:	-8.47(-1.13)
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] 3-nitrobenzoate

Drug info:

PubChemData

Smile

CCC(C)OC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC=C3)OCC

DOS

IR

Vibrations