4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C26H18F2N2O4S — CID 5253823

About 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 5253823) has the molecular formula C26H18F2N2O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 5253823
• Molecular Formula: C26H18F2N2O4S
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.10
• IUPAC Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccccc2F)c1
• InChI: InChI=1S/C26H18F2N2O4S/c1-2-34-16-7-5-6-14(12-16)23(31)21-22(17-8-3-4-9-18(17)28)30(25(33)24(21)32)26-29-19-11-10-15(27)13-20(19)35-26/h3-13,22,31H,2H2,1H3
• InChIKey: HFRBRLMELRLAED-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	5.60
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 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 5253823) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccccc2F)c1.

What is the InChIKey of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The InChIKey is HFRBRLMELRLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O4S/c1-2-34-16-7-5-6-14(12-16)23(31)21-22(17-8-3-4-9-18(17)28)30(25(33)24(21)32)26-29-19-11-10-15(27)13-20(19)35-26/h3-13,22,31H,2H2,1H3.

What are the key properties of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 492.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5253823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).