N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H23ClN2O5S — CID 126281418

About N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126281418) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126281418
• Molecular Formula: C27H23ClN2O5S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H23ClN2O5S/c1-17-8-10-20(28)14-21(17)29-25(31)15-30-26(32)24(36-27(30)33)13-19-9-11-22(23(12-19)34-2)35-16-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-13+
• InChIKey: IDFKMAFKCGPTAT-ZMOGYAJESA-N
• XLogP: 5.91
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126281418) is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCc1ccccc1.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is IDFKMAFKCGPTAT-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-17-8-10-20(28)14-21(17)29-25(31)15-30-26(32)24(36-27(30)33)13-19-9-11-22(23(12-19)34-2)35-16-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-13+.

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 523.01 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126281418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).