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

C26H20BrN3O2S — CID 6297352

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

(2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6297352) has the molecular formula C26H20BrN3O2S and a molecular weight of 518.44 g/mol. Its IUPAC name is (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 6297352
• Molecular Formula: C26H20BrN3O2S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.05
• IUPAC Name: (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1cccc(CC2S/C(=C(/C#N)C(=O)Nc3ccc(Br)cc3)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C26H20BrN3O2S/c1-17-6-5-7-18(14-17)15-23-25(32)30(21-8-3-2-4-9-21)26(33-23)22(16-28)24(31)29-20-12-10-19(27)11-13-20/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-
• InChIKey: TWXNGZCVJCHIPT-ROMGYVFFSA-N
• XLogP: 5.82
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 6297352) is (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(CC2S/C(=C(/C#N)C(=O)Nc3ccc(Br)cc3)N(c3ccccc3)C2=O)c1.

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

The InChIKey is TWXNGZCVJCHIPT-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H20BrN3O2S/c1-17-6-5-7-18(14-17)15-23-25(32)30(21-8-3-2-4-9-21)26(33-23)22(16-28)24(31)29-20-12-10-19(27)11-13-20/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-.

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

(2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 518.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6297352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).