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

C27H29NO6S — CID 126090498

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

methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126090498) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126090498
• Molecular Formula: C27H29NO6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.17
• IUPAC Name: methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-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)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H29NO6S/c1-6-8-21-13-20(15-23-25(29)28(27(31)35-23)18(4)26(30)32-5)14-22(33-7-2)24(21)34-16-19-11-9-17(3)10-12-19/h6,9-15,18H,1,7-8,16H2,2-5H3/b23-15+/t18-/m1/s1
• InChIKey: BNYKDAMXLMAMEK-MMTNMYCKSA-N
• XLogP: 5.30
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.30
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 (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126090498) is methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-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)c1OCc1ccc(C)cc1.

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

The InChIKey is BNYKDAMXLMAMEK-MMTNMYCKSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-6-8-21-13-20(15-23-25(29)28(27(31)35-23)18(4)26(30)32-5)14-22(33-7-2)24(21)34-16-19-11-9-17(3)10-12-19/h6,9-15,18H,1,7-8,16H2,2-5H3/b23-15+/t18-/m1/s1.

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

methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 495.60 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126090498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).