4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione

C26H20N2O4S — CID 23352158

About 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 23352158) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione
• PubChem CID: 23352158
• Molecular Formula: C26H20N2O4S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.11
• IUPAC Name: 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione
• SMILES: Cc1oc(-c2ccccc2)nc1CC(=O)c1ccc(CC2NC(=O)SC2=O)c2ccccc12
• InChI: InChI=1S/C26H20N2O4S/c1-15-21(27-24(32-15)16-7-3-2-4-8-16)14-23(29)20-12-11-17(18-9-5-6-10-19(18)20)13-22-25(30)33-26(31)28-22/h2-12,22H,13-14H2,1H3,(H,28,31)
• InChIKey: URRUXVALKLPZFG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 23352158) is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione.

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

The canonical SMILES for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione is Cc1oc(-c2ccccc2)nc1CC(=O)c1ccc(CC2NC(=O)SC2=O)c2ccccc12.

What is the InChIKey of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione?

The InChIKey is URRUXVALKLPZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-15-21(27-24(32-15)16-7-3-2-4-8-16)14-23(29)20-12-11-17(18-9-5-6-10-19(18)20)13-22-25(30)33-26(31)28-22/h2-12,22H,13-14H2,1H3,(H,28,31).

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

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 456.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]naphthalen-1-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 23352158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).