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

C23H18N2O4S — CID 98363014

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98363014) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98363014
• Molecular Formula: C23H18N2O4S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.10
• IUPAC Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1
• InChI: InChI=1S/C23H18N2O4S/c1-13-11-16-12-15(7-8-17(16)29-13)20(26)18-19(14-5-3-2-4-6-14)25(22(28)21(18)27)23-24-9-10-30-23/h2-10,12-13,19,26H,11H2,1H3/b20-18+/t13-,19+/m1/s1
• InChIKey: ZHYAMNDNASALDO-SDNDWZSWSA-N
• XLogP: 4.09
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98363014) is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1.

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

The InChIKey is ZHYAMNDNASALDO-SDNDWZSWSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-13-11-16-12-15(7-8-17(16)29-13)20(26)18-19(14-5-3-2-4-6-14)25(22(28)21(18)27)23-24-9-10-30-23/h2-10,12-13,19,26H,11H2,1H3/b20-18+/t13-,19+/m1/s1.

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 418.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98363014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).