5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17BrClNO2S2 — CID 73462903

About 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 73462903) has the molecular formula C20H17BrClNO2S2 and a molecular weight of 482.85 g/mol. Its IUPAC name is 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 73462903
• Molecular Formula: C20H17BrClNO2S2
• Molecular Weight: 482.85 g/mol
• Exact Mass: 480.96
• IUPAC Name: 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(-c3ccc(Br)cc3Cl)o2)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C20H17BrClNO2S2/c21-12-6-8-15(16(22)10-12)17-9-7-14(25-17)11-18-19(24)23(20(26)27-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2
• InChIKey: KJKRFRPIZZAOPU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.85
LogP ≤ 5	6.90
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 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 73462903) is 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3ccc(Br)cc3Cl)o2)SC(=S)N1C1CCCCC1.

What is the InChIKey of 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KJKRFRPIZZAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO2S2/c21-12-6-8-15(16(22)10-12)17-9-7-14(25-17)11-18-19(24)23(20(26)27-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2.

What are the key properties of 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.85 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 73462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).