methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C26H27NO6S — CID 126078419

About methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126078419) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126078419
• Molecular Formula: C26H27NO6S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.16
• IUPAC Name: methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C26H27NO6S/c1-5-10-20-13-19(15-22-24(28)27(26(30)34-22)17(3)25(29)31-4)14-21(32-6-2)23(20)33-16-18-11-8-7-9-12-18/h5,7-9,11-15,17H,1,6,10,16H2,2-4H3/b22-15+/t17-/m0/s1
• InChIKey: AKMIPMRLFITWCN-HINJULBWSA-N
• XLogP: 4.99
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126078419) is methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is AKMIPMRLFITWCN-HINJULBWSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-5-10-20-13-19(15-22-24(28)27(26(30)34-22)17(3)25(29)31-4)14-21(32-6-2)23(20)33-16-18-11-8-7-9-12-18/h5,7-9,11-15,17H,1,6,10,16H2,2-4H3/b22-15+/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 481.57 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126078419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).