methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H16F2N2O5S — CID 3695633

About methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3695633) has the molecular formula C26H16F2N2O5S and a molecular weight of 506.49 g/mol. Its IUPAC name is methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3695633
• Molecular Formula: C26H16F2N2O5S
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.07
• IUPAC Name: methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C26H16F2N2O5S/c1-35-25(34)15-4-2-13(3-5-15)21-20(22(31)14-6-8-16(27)9-7-14)23(32)24(33)30(21)26-29-18-11-10-17(28)12-19(18)36-26/h2-12,21,31H,1H3
• InChIKey: FXNDSJXMJYRTDI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 96.80 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	506.49
LogP ≤ 5	4.99
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 methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3695633) is methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is FXNDSJXMJYRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N2O5S/c1-35-25(34)15-4-2-13(3-5-15)21-20(22(31)14-6-8-16(27)9-7-14)23(32)24(33)30(21)26-29-18-11-10-17(28)12-19(18)36-26/h2-12,21,31H,1H3.

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

methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 506.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3695633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).