4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione

C22H11Cl4FN2O3S — CID 6617880

About 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione (PubChem CID 6617880) has the molecular formula C22H11Cl4FN2O3S and a molecular weight of 544.22 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 6617880
• Molecular Formula: C22H11Cl4FN2O3S
• Molecular Weight: 544.22 g/mol
• Exact Mass: 541.92
• IUPAC Name: 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C2c2cccs2)cc1F
• InChI: InChI=1S/C22H11Cl4FN2O3S/c1-8-4-5-9(7-10(8)27)28-18(11-3-2-6-33-11)19(22(28)32)29-20(30)12-13(21(29)31)15(24)17(26)16(25)14(12)23/h2-7,18-19H,1H3
• InChIKey: DWPGKWUSPZGYOE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.22
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione (CID 6617880) is 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C2c2cccs2)cc1F.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione?

The InChIKey is DWPGKWUSPZGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl4FN2O3S/c1-8-4-5-9(7-10(8)27)28-18(11-3-2-6-33-11)19(22(28)32)29-20(30)12-13(21(29)31)15(24)17(26)16(25)14(12)23/h2-7,18-19H,1H3.

What are the key properties of 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 544.22 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 6617880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).