5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

C25H19F3N2O4S2 — CID 10280122

About 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10280122) has the molecular formula C25H19F3N2O4S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10280122
• Molecular Formula: C25H19F3N2O4S2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.07
• IUPAC Name: 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2sccc12
• InChI: InChI=1S/C25H19F3N2O4S2/c1-13-18(29-23(34-13)14-2-5-16(6-3-14)25(26,27)28)8-10-33-19-7-4-15(21-17(19)9-11-35-21)12-20-22(31)30-24(32)36-20/h2-7,9,11,20H,8,10,12H2,1H3,(H,30,31,32)
• InChIKey: GODKJDGWNORKAK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.40
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-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10280122) is 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2sccc12.

What is the InChIKey of 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is GODKJDGWNORKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4S2/c1-13-18(29-23(34-13)14-2-5-16(6-3-14)25(26,27)28)8-10-33-19-7-4-15(21-17(19)9-11-35-21)12-20-22(31)30-24(32)36-20/h2-7,9,11,20H,8,10,12H2,1H3,(H,30,31,32).

What are the key properties of 5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.57 g/mol, XLogP of 6.40, 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-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).