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

C22H13ClFNO2S2 — CID 126186800

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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126186800) has the molecular formula C22H13ClFNO2S2 and a molecular weight of 441.94 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126186800
• Molecular Formula: C22H13ClFNO2S2
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.01
• IUPAC Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H13ClFNO2S2/c23-18-13-15(9-10-19(18)24)25-21(26)20(29-22(25)28)12-14-5-4-8-17(11-14)27-16-6-2-1-3-7-16/h1-13H/b20-12+
• InChIKey: WNUOOGKENHZXDC-UDWIEESQSA-N
• XLogP: 6.68
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126186800) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=S)N1c1ccc(F)c(Cl)c1.

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

The InChIKey is WNUOOGKENHZXDC-UDWIEESQSA-N. The full InChI is InChI=1S/C22H13ClFNO2S2/c23-18-13-15(9-10-19(18)24)25-21(26)20(29-22(25)28)12-14-5-4-8-17(11-14)27-16-6-2-1-3-7-16/h1-13H/b20-12+.

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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.94 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126186800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).