Geometry & MOs

Info

ID:	87601
PubChem CID:	49895695
Reduced:	SN2O2C22H22 (1)
Stoich.:	AB2C2D22E22 (1)
Weight, g/mol:	474.088557
ΔH_f, kcal/mol:	-32.08
Dipole, Da:	6.52
IP(EA), eV:	-8.31(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C(=O)/C(=C/C3=CC=C(C=C3)N4CCCC4)/SC2=O

DOS

IR

Vibrations