(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C26H19F2N3O2S — CID 40968931

About (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 40968931) has the molecular formula C26H19F2N3O2S and a molecular weight of 475.52 g/mol. Its IUPAC name is (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 40968931
• Molecular Formula: C26H19F2N3O2S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.12
• IUPAC Name: (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H19F2N3O2S/c1-16-2-4-17(5-3-16)14-23-25(33)31(21-12-8-19(28)9-13-21)26(34-23)22(15-29)24(32)30-20-10-6-18(27)7-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22+/t23-/m0/s1
• InChIKey: HVRJDXHLLAPYRT-GPSDDGMOSA-N
• XLogP: 5.34
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.34
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 (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 40968931) is (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1.

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

The InChIKey is HVRJDXHLLAPYRT-GPSDDGMOSA-N. The full InChI is InChI=1S/C26H19F2N3O2S/c1-16-2-4-17(5-3-16)14-23-25(33)31(21-12-8-19(28)9-13-21)26(34-23)22(15-29)24(32)30-20-10-6-18(27)7-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22+/t23-/m0/s1.

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

(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 475.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 40968931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).