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

C18H10Cl2F3NO2S — CID 4694010

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

3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4694010) has the molecular formula C18H10Cl2F3NO2S and a molecular weight of 432.25 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4694010
• Molecular Formula: C18H10Cl2F3NO2S
• Molecular Weight: 432.25 g/mol
• Exact Mass: 430.98
• IUPAC Name: 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2cccc(C(F)(F)F)c2)C(=O)N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H10Cl2F3NO2S/c19-13-5-2-6-14(20)12(13)9-24-16(25)15(27-17(24)26)8-10-3-1-4-11(7-10)18(21,22)23/h1-8H,9H2
• InChIKey: AGHGNLBWJZRMII-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.25
LogP ≤ 5	6.25
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 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4694010) is 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cccc(C(F)(F)F)c2)C(=O)N1Cc1c(Cl)cccc1Cl.

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

The InChIKey is AGHGNLBWJZRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3NO2S/c19-13-5-2-6-14(20)12(13)9-24-16(25)15(27-17(24)26)8-10-3-1-4-11(7-10)18(21,22)23/h1-8H,9H2.

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

3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 432.25 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4694010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).