(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C22H15BrClFN2O2S2 — CID 126237146

About (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126237146) has the molecular formula C22H15BrClFN2O2S2 and a molecular weight of 537.86 g/mol. Its IUPAC name is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126237146
• Molecular Formula: C22H15BrClFN2O2S2
• Molecular Weight: 537.86 g/mol
• Exact Mass: 535.94
• IUPAC Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(F)cc1
• InChI: InChI=1S/C22H15BrClFN2O2S2/c1-2-27-20(28)19(31-22(27)26-15-7-5-14(25)6-8-15)12-16-11-18(23)21(29-16)30-17-9-3-13(24)4-10-17/h3-12H,2H2,1H3/b19-12+,26-22+
• InChIKey: HFAODKKKJAPYNF-MPYYLAFLSA-N
• XLogP: 7.61
• TPSA: 45.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.86
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126237146) is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HFAODKKKJAPYNF-MPYYLAFLSA-N. The full InChI is InChI=1S/C22H15BrClFN2O2S2/c1-2-27-20(28)19(31-22(27)26-15-7-5-14(25)6-8-15)12-16-11-18(23)21(29-16)30-17-9-3-13(24)4-10-17/h3-12H,2H2,1H3/b19-12+,26-22+.

What are the key properties of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 537.86 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126237146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).