4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C28H29N3O5S — CID 73262248

About 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 73262248) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73262248
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1
• InChI: InChI=1S/C28H29N3O5S/c1-4-5-6-12-35-21-9-7-8-18(15-21)24-23(26(33)27(34)31(24)28-30-29-17(3)37-28)25(32)19-10-11-22-20(14-19)13-16(2)36-22/h7-11,14-16,24,32H,4-6,12-13H2,1-3H3
• InChIKey: SKXVUHXVPUWVGG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 73262248) is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1.

What is the InChIKey of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SKXVUHXVPUWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-5-6-12-35-21-9-7-8-18(15-21)24-23(26(33)27(34)31(24)28-30-29-17(3)37-28)25(32)19-10-11-22-20(14-19)13-16(2)36-22/h7-11,14-16,24,32H,4-6,12-13H2,1-3H3.

What are the key properties of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73262248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).