3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C28H20FN3O5S — CID 4839182

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 4839182) has the molecular formula C28H20FN3O5S and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• PubChem CID: 4839182
• Molecular Formula: C28H20FN3O5S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.11
• IUPAC Name: 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccccc2F)C1=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C28H20FN3O5S/c29-22-11-4-1-7-18(22)15-23-27(36)31(28(37)38-23)13-12-30-24(33)19-8-5-6-17(14-19)16-32-25(34)20-9-2-3-10-21(20)26(32)35/h1-11,14-15H,12-13,16H2,(H,30,33)
• InChIKey: OMJXPQMDYPQNJJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 4839182) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is O=C(NCCN1C(=O)SC(=Cc2ccccc2F)C1=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The InChIKey is OMJXPQMDYPQNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O5S/c29-22-11-4-1-7-18(22)15-23-27(36)31(28(37)38-23)13-12-30-24(33)19-8-5-6-17(14-19)16-32-25(34)20-9-2-3-10-21(20)26(32)35/h1-11,14-15H,12-13,16H2,(H,30,33).

What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 529.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 4839182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).