(2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

C28H24ClN3O2S — CID 18875491

About (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

(2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 18875491) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• PubChem CID: 18875491
• Molecular Formula: C28H24ClN3O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.13
• IUPAC Name: (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• SMILES: CC(C)c1ccc(N2C(=O)C(Cc3cccc(Cl)c3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C28H24ClN3O2S/c1-18(2)20-11-13-23(14-12-20)32-27(34)25(16-19-7-6-8-21(29)15-19)35-28(32)24(17-30)26(33)31-22-9-4-3-5-10-22/h3-15,18,25H,16H2,1-2H3,(H,31,33)/b28-24-
• InChIKey: HNWJDXDFFJKZES-COOPMVRXSA-N
• XLogP: 6.53
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.53
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-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The IUPAC name of (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 18875491) is (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

What is the SMILES notation for (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The canonical SMILES for (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is CC(C)c1ccc(N2C(=O)C(Cc3cccc(Cl)c3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1.

What is the InChIKey of (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The InChIKey is HNWJDXDFFJKZES-COOPMVRXSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-18(2)20-11-13-23(14-12-20)32-27(34)25(16-19-7-6-8-21(29)15-19)35-28(32)24(17-30)26(33)31-22-9-4-3-5-10-22/h3-15,18,25H,16H2,1-2H3,(H,31,33)/b28-24-.

What are the key properties of (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

(2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 502.04 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 18875491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).