Geometry & MOs

Info

ID:	88121
PubChem CID:	49901681
Reduced:	ClINSO5H21C30 (1)
Stoich.:	ABCDE5F21G30 (1)
Weight, g/mol:	417.994569
ΔH_f, kcal/mol:	-78.93
Dipole, Da:	5.28
IP(EA), eV:	-8.96(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC4=CC=CC=C4C=C3)I)OC(=O)C5=CC=CC=C5Cl

DOS

IR

Vibrations