2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C33H28N2O5S — CID 126276734

About 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126276734) has the molecular formula C33H28N2O5S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126276734
• Molecular Formula: C33H28N2O5S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C33H28N2O5S/c1-3-10-25-17-23(18-28(39-2)31(25)40-21-22-11-5-4-6-12-22)19-29-32(37)35(33(38)41-29)20-30(36)34-27-16-9-14-24-13-7-8-15-26(24)27/h3-9,11-19H,1,10,20-21H2,2H3,(H,34,36)/b29-19-
• InChIKey: HJRVUYBSTJZORV-CEUNXORHSA-N
• XLogP: 6.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126276734) is 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is HJRVUYBSTJZORV-CEUNXORHSA-N. The full InChI is InChI=1S/C33H28N2O5S/c1-3-10-25-17-23(18-28(39-2)31(25)40-21-22-11-5-4-6-12-22)19-29-32(37)35(33(38)41-29)20-30(36)34-27-16-9-14-24-13-7-8-15-26(24)27/h3-9,11-19H,1,10,20-21H2,2H3,(H,34,36)/b29-19-.

What are the key properties of 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 564.66 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126276734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).