5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H20BrClN2O2S — CID 5004663

About 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 5004663) has the molecular formula C25H20BrClN2O2S and a molecular weight of 527.87 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 5004663
• Molecular Formula: C25H20BrClN2O2S
• Molecular Weight: 527.87 g/mol
• Exact Mass: 526.01
• IUPAC Name: 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\SC(=Cc3ccc(Br)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H20BrClN2O2S/c1-31-22-12-10-21(11-13-22)28-25-29(15-14-17-4-8-20(27)9-5-17)24(30)23(32-25)16-18-2-6-19(26)7-3-18/h2-13,16H,14-15H2,1H3/b23-16?,28-25-
• InChIKey: WJEGQIAQBAEAQI-RHJZCTCZSA-N
• XLogP: 6.96
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.87
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 5004663) is 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SC(=Cc3ccc(Br)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1.

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

The InChIKey is WJEGQIAQBAEAQI-RHJZCTCZSA-N. The full InChI is InChI=1S/C25H20BrClN2O2S/c1-31-22-12-10-21(11-13-22)28-25-29(15-14-17-4-8-20(27)9-5-17)24(30)23(32-25)16-18-2-6-19(26)7-3-18/h2-13,16H,14-15H2,1H3/b23-16?,28-25-.

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

5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 527.87 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5004663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).