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

C26H22N2O5S2 — CID 15751810

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

5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15751810) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 15751810
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2ccc3ccccc3c2)nc1CCS(=O)(=O)c1ccc(CC2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C26H22N2O5S2/c1-16-22(27-25(33-16)20-9-8-18-4-2-3-5-19(18)15-20)12-13-35(31,32)21-10-6-17(7-11-21)14-23-24(29)28-26(30)34-23/h2-11,15,23H,12-14H2,1H3,(H,28,29,30)
• InChIKey: CLAFREQRJLTFQQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 106.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15751810) is 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccc3ccccc3c2)nc1CCS(=O)(=O)c1ccc(CC2SC(=O)NC2=O)cc1.

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

The InChIKey is CLAFREQRJLTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-16-22(27-25(33-16)20-9-8-18-4-2-3-5-19(18)15-20)12-13-35(31,32)21-10-6-17(7-11-21)14-23-24(29)28-26(30)34-23/h2-11,15,23H,12-14H2,1H3,(H,28,29,30).

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

5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethylsulfonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15751810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).