2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one

C17H8Cl3F3N2OS — CID 135523178

About 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135523178) has the molecular formula C17H8Cl3F3N2OS and a molecular weight of 451.68 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135523178
• Molecular Formula: C17H8Cl3F3N2OS
• Molecular Weight: 451.68 g/mol
• Exact Mass: 449.94
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H8Cl3F3N2OS/c18-9-2-1-8(13(20)6-9)5-14-15(26)25-16(27-14)24-10-3-4-12(19)11(7-10)17(21,22)23/h1-7H,(H,24,25,26)
• InChIKey: SEEUPOPHKPFCOH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135523178) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SEEUPOPHKPFCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N2OS/c18-9-2-1-8(13(20)6-9)5-14-15(26)25-16(27-14)24-10-3-4-12(19)11(7-10)17(21,22)23/h1-7H,(H,24,25,26).

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 451.68 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).