(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H7Cl3F3NO2S — CID 18840724

About (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840724) has the molecular formula C17H7Cl3F3NO2S and a molecular weight of 452.67 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840724
• Molecular Formula: C17H7Cl3F3NO2S
• Molecular Weight: 452.67 g/mol
• Exact Mass: 450.92
• IUPAC Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C17H7Cl3F3NO2S/c18-11-2-1-3-12(19)9(11)7-14-15(25)24(16(26)27-14)8-4-5-13(20)10(6-8)17(21,22)23/h1-7H/b14-7-
• InChIKey: OHUZSEUMHCWZEQ-AUWJEWJLSA-N
• XLogP: 6.91
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18840724) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OHUZSEUMHCWZEQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H7Cl3F3NO2S/c18-11-2-1-3-12(19)9(11)7-14-15(25)24(16(26)27-14)8-4-5-13(20)10(6-8)17(21,22)23/h1-7H/b14-7-.

What are the key properties of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.67 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).