Geometry & MOs

Info

ID:	171102
PubChem CID:	75328989
Reduced:	ClS2N3O4H22C29 (1)
Stoich.:	AB2C3D4E22F29 (1)
Weight, g/mol:	465.103479
ΔH_f, kcal/mol:	6.07
Dipole, Da:	6.32
IP(EA), eV:	-8.82(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-])C)C=C4C(=O)N(C(=O)S4)CC5=CC(=CC=C5)Cl

DOS

IR

Vibrations