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

C27H26N2O5S — CID 41004246

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

(5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 41004246) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 41004246
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1
• InChI: InChI=1S/C27H26N2O5S/c1-3-4-11-33-20-7-5-6-17(15-20)23-22(25(31)26(32)29(23)27-28-10-12-35-27)24(30)18-8-9-21-19(14-18)13-16(2)34-21/h5-10,12,14-16,23,30H,3-4,11,13H2,1-2H3/t16-,23+/m1/s1
• InChIKey: UTLLKIJOEKLOEC-MWTRTKDXSA-N
• XLogP: 5.27
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.27
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 (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 41004246) is (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1.

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

The InChIKey is UTLLKIJOEKLOEC-MWTRTKDXSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-4-11-33-20-7-5-6-17(15-20)23-22(25(31)26(32)29(23)27-28-10-12-35-27)24(30)18-8-9-21-19(14-18)13-16(2)34-21/h5-10,12,14-16,23,30H,3-4,11,13H2,1-2H3/t16-,23+/m1/s1.

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

(5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 490.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41004246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).