3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C34H33F3N2O6S — CID 88546111

About 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88546111) has the molecular formula C34H33F3N2O6S and a molecular weight of 654.71 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 88546111
• Molecular Formula: C34H33F3N2O6S
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.20
• IUPAC Name: 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)N(CCN3CCCCCC3)C2=O)ccc1Oc1ccc(C(O)C(=O)c2ccccc2)cc1C(F)(F)F
• InChI: InChI=1S/C34H33F3N2O6S/c1-44-28-19-22(20-29-32(42)39(33(43)46-29)18-17-38-15-7-2-3-8-16-38)11-13-27(28)45-26-14-12-24(21-25(26)34(35,36)37)31(41)30(40)23-9-5-4-6-10-23/h4-6,9-14,19-21,31,41H,2-3,7-8,15-18H2,1H3
• InChIKey: AKCXQGYOWROXBF-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88546111) is 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CCN3CCCCCC3)C2=O)ccc1Oc1ccc(C(O)C(=O)c2ccccc2)cc1C(F)(F)F.

What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is AKCXQGYOWROXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O6S/c1-44-28-19-22(20-29-32(42)39(33(43)46-29)18-17-38-15-7-2-3-8-16-38)11-13-27(28)45-26-14-12-24(21-25(26)34(35,36)37)31(41)30(40)23-9-5-4-6-10-23/h4-6,9-14,19-21,31,41H,2-3,7-8,15-18H2,1H3.

What are the key properties of 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 654.71 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88546111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).