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

C24H24ClNO6S — CID 126076813

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

methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126076813) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126076813
• Molecular Formula: C24H24ClNO6S
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.10
• IUPAC Name: methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C24H24ClNO6S/c1-5-31-19-11-17(10-18(25)21(19)32-13-16-8-6-14(2)7-9-16)12-20-22(27)26(24(29)33-20)15(3)23(28)30-4/h6-12,15H,5,13H2,1-4H3/b20-12+/t15-/m1/s1
• InChIKey: XNWZRXAZKBXEIY-RVZJCZPVSA-N
• XLogP: 5.22
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126076813) is methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C)cc1.

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

The InChIKey is XNWZRXAZKBXEIY-RVZJCZPVSA-N. The full InChI is InChI=1S/C24H24ClNO6S/c1-5-31-19-11-17(10-18(25)21(19)32-13-16-8-6-14(2)7-9-16)12-20-22(27)26(24(29)33-20)15(3)23(28)30-4/h6-12,15H,5,13H2,1-4H3/b20-12+/t15-/m1/s1.

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

methyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 489.98 g/mol, XLogP of 5.22, 8 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-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126076813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).