Geometry & MOs

Info

ID:	86887
PubChem CID:	49889894
Reduced:	SN2Cl4O4H16C25 (1)
Stoich.:	AB2C4D4E16F25 (1)
Weight, g/mol:	478.063486
ΔH_f, kcal/mol:	-104.18
Dipole, Da:	3.95
IP(EA), eV:	-9.38(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC(=O)COC2=C(C=C(C=C2)Cl)/C=C\3/C(=O)N(C(=O)S3)CC4=C(C=C(C=C4)Cl)Cl)Cl

DOS

IR

Vibrations