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

C26H19ClFN3O2S — CID 1177652

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

(2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (PubChem CID 1177652) has the molecular formula C26H19ClFN3O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• PubChem CID: 1177652
• Molecular Formula: C26H19ClFN3O2S
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.09
• IUPAC Name: (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3cccc(Cl)c3)C(=O)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H19ClFN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-19(28)8-12-21)25(33)23(34-26)14-17-3-2-4-18(27)13-17/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m1/s1
• InChIKey: DFIGKHHWVHIIPP-YMGIJWJESA-N
• XLogP: 5.85
• 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	491.98
LogP ≤ 5	5.85
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)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (CID 1177652) is (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)/C(C#N)=C2\S[C@H](Cc3cccc(Cl)c3)C(=O)N2c2ccc(F)cc2)cc1.

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

The InChIKey is DFIGKHHWVHIIPP-YMGIJWJESA-N. The full InChI is InChI=1S/C26H19ClFN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-19(28)8-12-21)25(33)23(34-26)14-17-3-2-4-18(27)13-17/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m1/s1.

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

(2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide has a molecular weight of 491.98 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1177652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).