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

C17H9ClF4N2OS — CID 135444344

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

(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135444344) has the molecular formula C17H9ClF4N2OS and a molecular weight of 400.78 g/mol. Its IUPAC name is (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135444344
• Molecular Formula: C17H9ClF4N2OS
• Molecular Weight: 400.78 g/mol
• Exact Mass: 400.01
• IUPAC Name: (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1cccc(F)c1
• InChI: InChI=1S/C17H9ClF4N2OS/c18-10-4-5-13(12(8-10)17(20,21)22)23-16-24-15(25)14(26-16)7-9-2-1-3-11(19)6-9/h1-8H,(H,23,24,25)/b14-7-
• InChIKey: POLBIKLOFUFPCK-AUWJEWJLSA-N
• XLogP: 5.39
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.78
LogP ≤ 5	5.39
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 (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135444344) is (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1cccc(F)c1.

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

The InChIKey is POLBIKLOFUFPCK-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H9ClF4N2OS/c18-10-4-5-13(12(8-10)17(20,21)22)23-16-24-15(25)14(26-16)7-9-2-1-3-11(19)6-9/h1-8H,(H,23,24,25)/b14-7-.

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

(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.78 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135444344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).