Geometry & MOs

Info

ID:	87620
PubChem CID:	49895883
Reduced:	SN3O5H21C22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	443.119129
ΔH_f, kcal/mol:	-65.09
Dipole, Da:	5.78
IP(EA), eV:	-9.38(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])/SC2=O

DOS

IR

Vibrations