(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C26H27ClF3NO4S — CID 18840682

About (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840682) has the molecular formula C26H27ClF3NO4S and a molecular weight of 542.02 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840682
• Molecular Formula: C26H27ClF3NO4S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.13
• IUPAC Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1OC
• InChI: InChI=1S/C26H27ClF3NO4S/c1-3-4-5-6-7-8-13-35-21-12-9-17(14-22(21)34-2)15-23-24(32)31(25(33)36-23)18-10-11-20(27)19(16-18)26(28,29)30/h9-12,14-16H,3-8,13H2,1-2H3/b23-15-
• InChIKey: NVFLJGWXTYTQJS-HAHDFKILSA-N
• XLogP: 8.35
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18840682) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1OC.

What is the InChIKey of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NVFLJGWXTYTQJS-HAHDFKILSA-N. The full InChI is InChI=1S/C26H27ClF3NO4S/c1-3-4-5-6-7-8-13-35-21-12-9-17(14-22(21)34-2)15-23-24(32)31(25(33)36-23)18-10-11-20(27)19(16-18)26(28,29)30/h9-12,14-16H,3-8,13H2,1-2H3/b23-15-.

What are the key properties of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.02 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).