2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

C25H20BrN3O3S — CID 3448357

About 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (PubChem CID 3448357) has the molecular formula C25H20BrN3O3S and a molecular weight of 522.42 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3448357
• Molecular Formula: C25H20BrN3O3S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.04
• IUPAC Name: 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C25H20BrN3O3S/c1-16-4-6-17(7-5-16)13-22-24(31)29(19-10-8-18(26)9-11-19)25(33-22)21(14-27)23(30)28-15-20-3-2-12-32-20/h2-12,22H,13,15H2,1H3,(H,28,30)
• InChIKey: YRTZIVDAMADWIA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (CID 3448357) is 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is Cc1ccc(CC2SC(=C(C#N)C(=O)NCc3ccco3)N(c3ccc(Br)cc3)C2=O)cc1.

What is the InChIKey of 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The InChIKey is YRTZIVDAMADWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3S/c1-16-4-6-17(7-5-16)13-22-24(31)29(19-10-8-18(26)9-11-19)25(33-22)21(14-27)23(30)28-15-20-3-2-12-32-20/h2-12,22H,13,15H2,1H3,(H,28,30).

What are the key properties of 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide has a molecular weight of 522.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3448357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).