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

C24H19FN2O4S — CID 108622063

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

(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622063) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is (4Z)-1-(3-fluorophenyl)-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-(3-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622063
• Molecular Formula: C24H19FN2O4S
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.10
• IUPAC Name: (4Z)-1-(3-fluorophenyl)-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(c4cccc(F)c4)C3c3cccs3)cc21
• InChI: InChI=1S/C24H19FN2O4S/c1-26-9-10-31-18-8-7-14(12-17(18)26)22(28)20-21(19-6-3-11-32-19)27(24(30)23(20)29)16-5-2-4-15(25)13-16/h2-8,11-13,21,28H,9-10H2,1H3/b22-20-
• InChIKey: QBAMLRMHARURRN-XDOYNYLZSA-N
• XLogP: 4.34
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
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-(3-fluorophenyl)-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-(3-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622063) is (4Z)-1-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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(c4cccc(F)c4)C3c3cccs3)cc21.

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

The InChIKey is QBAMLRMHARURRN-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c1-26-9-10-31-18-8-7-14(12-17(18)26)22(28)20-21(19-6-3-11-32-19)27(24(30)23(20)29)16-5-2-4-15(25)13-16/h2-8,11-13,21,28H,9-10H2,1H3/b22-20-.

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

(4Z)-1-(3-fluorophenyl)-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 450.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-fluorophenyl)-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 108622063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).