(5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H13ClFN3O2S2 — CID 50873506

About (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873506) has the molecular formula C21H13ClFN3O2S2 and a molecular weight of 457.94 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873506
• Molecular Formula: C21H13ClFN3O2S2
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.01
• IUPAC Name: (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Oc3nc(Cl)ncc3F)cc2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C21H13ClFN3O2S2/c22-20-24-11-16(23)18(25-20)28-15-8-6-13(7-9-15)10-17-19(27)26(21(29)30-17)12-14-4-2-1-3-5-14/h1-11H,12H2/b17-10+
• InChIKey: JLAHYUAKSDICOJ-LICLKQGHSA-N
• XLogP: 5.46
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873506) is (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Oc3nc(Cl)ncc3F)cc2)SC(=S)N1Cc1ccccc1.

What is the InChIKey of (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JLAHYUAKSDICOJ-LICLKQGHSA-N. The full InChI is InChI=1S/C21H13ClFN3O2S2/c22-20-24-11-16(23)18(25-20)28-15-8-6-13(7-9-15)10-17-19(27)26(21(29)30-17)12-14-4-2-1-3-5-14/h1-11H,12H2/b17-10+.

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

(5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).