(5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H8ClF4N3OS2 — CID 2321186

About (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2321186) has the molecular formula C16H8ClF4N3OS2 and a molecular weight of 433.84 g/mol. Its IUPAC name is (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2321186
• Molecular Formula: C16H8ClF4N3OS2
• Molecular Weight: 433.84 g/mol
• Exact Mass: 432.97
• IUPAC Name: (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H8ClF4N3OS2/c17-11-6-9(16(19,20)21)7-22-13(11)23-24-14(25)12(27-15(24)26)5-8-1-3-10(18)4-2-8/h1-7H,(H,22,23)/b12-5+
• InChIKey: FZWVUPGNOPOYCF-LFYBBSHMSA-N
• XLogP: 5.12
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2321186) is (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FZWVUPGNOPOYCF-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H8ClF4N3OS2/c17-11-6-9(16(19,20)21)7-22-13(11)23-24-14(25)12(27-15(24)26)5-8-1-3-10(18)4-2-8/h1-7H,(H,22,23)/b12-5+.

What are the key properties of (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.84 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).