4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione

C23H16N2O5S — CID 67665157

About 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione

4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione (PubChem CID 67665157) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione
• PubChem CID: 67665157
• Molecular Formula: C23H16N2O5S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.08
• IUPAC Name: 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione
• SMILES: C=C1C(=O)SC(=O)N1c1occ2ccc(OCc3nc(-c4ccccc4)oc3C)cc12
• InChI: InChI=1S/C23H16N2O5S/c1-13-22(26)31-23(27)25(13)21-18-10-17(9-8-16(18)11-29-21)28-12-19-14(2)30-20(24-19)15-6-4-3-5-7-15/h3-11H,1,12H2,2H3
• InChIKey: YPDPGVBONHKPJX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 85.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione?

The IUPAC name of 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione (CID 67665157) is 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione.

What is the SMILES notation for 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione?

The canonical SMILES for 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione is C=C1C(=O)SC(=O)N1c1occ2ccc(OCc3nc(-c4ccccc4)oc3C)cc12.

What is the InChIKey of 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione?

The InChIKey is YPDPGVBONHKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S/c1-13-22(26)31-23(27)25(13)21-18-10-17(9-8-16(18)11-29-21)28-12-19-14(2)30-20(24-19)15-6-4-3-5-7-15/h3-11H,1,12H2,2H3.

What are the key properties of 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione?

4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione has a molecular weight of 432.46 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylidene-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67665157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).