(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H23N3O4S — CID 108723497

About (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723497) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723497
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCO5)C3c3ccccn3)sc2c1
• InChI: InChI=1S/C28H23N3O4S/c1-15(2)16-6-8-19-22(14-16)36-28(30-19)31-24(20-5-3-4-11-29-20)23(26(33)27(31)34)25(32)18-7-9-21-17(13-18)10-12-35-21/h3-9,11,13-15,24,32H,10,12H2,1-2H3/b25-23+
• InChIKey: VSYNXLMTQZRHCD-WJTDDFOZSA-N
• XLogP: 5.38
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.38
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723497) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CC(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCO5)C3c3ccccn3)sc2c1.

What is the InChIKey of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is VSYNXLMTQZRHCD-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-15(2)16-6-8-19-22(14-16)36-28(30-19)31-24(20-5-3-4-11-29-20)23(26(33)27(31)34)25(32)18-7-9-21-17(13-18)10-12-35-21/h3-9,11,13-15,24,32H,10,12H2,1-2H3/b25-23+.

What are the key properties of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 497.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).