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

C28H28N2O5S — CID 40984318

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

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 40984318) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 40984318
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1
• InChI: InChI=1S/C28H28N2O5S/c1-3-4-5-12-34-21-8-6-7-18(16-21)24-23(26(32)27(33)30(24)28-29-11-13-36-28)25(31)19-9-10-22-20(15-19)14-17(2)35-22/h6-11,13,15-17,24,31H,3-5,12,14H2,1-2H3/t17-,24-/m1/s1
• InChIKey: MJECKADPLYITDS-MZNJEOGPSA-N
• XLogP: 5.66
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 40984318) is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1.

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

The InChIKey is MJECKADPLYITDS-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-3-4-5-12-34-21-8-6-7-18(16-21)24-23(26(32)27(33)30(24)28-29-11-13-36-28)25(31)19-9-10-22-20(15-19)14-17(2)35-22/h6-11,13,15-17,24,31H,3-5,12,14H2,1-2H3/t17-,24-/m1/s1.

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

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 504.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40984318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).