5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C23H17FN2O5S — CID 10503799

About 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10503799) has the molecular formula C23H17FN2O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10503799
• Molecular Formula: C23H17FN2O5S
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.08
• IUPAC Name: 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2cccc(F)c2)nc1C(O)c1cc2cc(CC3SC(=O)NC3=O)ccc2o1
• InChI: InChI=1S/C23H17FN2O5S/c1-11-19(25-22(30-11)13-3-2-4-15(24)9-13)20(27)17-10-14-7-12(5-6-16(14)31-17)8-18-21(28)26-23(29)32-18/h2-7,9-10,18,20,27H,8H2,1H3,(H,26,28,29)
• InChIKey: FJVCAUACIFYTPC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10503799) is 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2cccc(F)c2)nc1C(O)c1cc2cc(CC3SC(=O)NC3=O)ccc2o1.

What is the InChIKey of 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is FJVCAUACIFYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S/c1-11-19(25-22(30-11)13-3-2-4-15(24)9-13)20(27)17-10-14-7-12(5-6-16(14)31-17)8-18-21(28)26-23(29)32-18/h2-7,9-10,18,20,27H,8H2,1H3,(H,26,28,29).

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

5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-hydroxymethyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10503799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).