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

C31H32N2O6S — CID 98341552

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

(4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98341552) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98341552
• Molecular Formula: C31H32N2O6S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.20
• IUPAC Name: (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
• InChI: InChI=1S/C31H32N2O6S/c1-5-6-7-13-38-23-10-8-9-20(16-23)26-25(27(35)21-11-12-24-22(15-21)14-17(2)39-24)28(36)30(37)33(26)31-32-18(3)29(40-31)19(4)34/h8-12,15-17,26,35H,5-7,13-14H2,1-4H3/b27-25+/t17-,26+/m1/s1
• InChIKey: JSYGJJPIIMUTJU-AMKIGSDESA-N
• XLogP: 6.17
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	6.17
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 (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 98341552) is (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.

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

The InChIKey is JSYGJJPIIMUTJU-AMKIGSDESA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-5-6-7-13-38-23-10-8-9-20(16-23)26-25(27(35)21-11-12-24-22(15-21)14-17(2)39-24)28(36)30(37)33(26)31-32-18(3)29(40-31)19(4)34/h8-12,15-17,26,35H,5-7,13-14H2,1-4H3/b27-25+/t17-,26+/m1/s1.

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

(4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 560.67 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98341552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).