(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one

C20H12BrClN2O2S — CID 135844492

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135844492) has the molecular formula C20H12BrClN2O2S and a molecular weight of 459.75 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135844492
• Molecular Formula: C20H12BrClN2O2S
• Molecular Weight: 459.75 g/mol
• Exact Mass: 457.95
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H12BrClN2O2S/c21-13-7-5-12(6-8-13)17-10-9-14(26-17)11-18-19(25)24-20(27-18)23-16-4-2-1-3-15(16)22/h1-11H,(H,23,24,25)/b18-11+
• InChIKey: WLJYFOCDELSPPC-WOJGMQOQSA-N
• XLogP: 6.25
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 135844492) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is WLJYFOCDELSPPC-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H12BrClN2O2S/c21-13-7-5-12(6-8-13)17-10-9-14(26-17)11-18-19(25)24-20(27-18)23-16-4-2-1-3-15(16)22/h1-11H,(H,23,24,25)/b18-11+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 459.75 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).