(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H21FN2O4S — CID 108624709

About (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624709) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108624709
• Molecular Formula: C25H21FN2O4S
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.12
• IUPAC Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccs3)cc21
• InChI: InChI=1S/C25H21FN2O4S/c1-27-10-11-32-19-9-6-16(13-18(19)27)23(29)21-22(20-3-2-12-33-20)28(25(31)24(21)30)14-15-4-7-17(26)8-5-15/h2-9,12-13,22,29H,10-11,14H2,1H3/b23-21-
• InChIKey: FPQKDQLCAXKZLW-LNVKXUELSA-N
• XLogP: 4.34
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	4.34
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 (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624709) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccs3)cc21.

What is the InChIKey of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is FPQKDQLCAXKZLW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-27-10-11-32-19-9-6-16(13-18(19)27)23(29)21-22(20-3-2-12-33-20)28(25(31)24(21)30)14-15-4-7-17(26)8-5-15/h2-9,12-13,22,29H,10-11,14H2,1H3/b23-21-.

What are the key properties of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).