3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C25H27NO5S2 — CID 19198508

About 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 19198508) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 19198508
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1cc(C)c(C)cc1C
• InChI: InChI=1S/C25H27NO5S2/c1-5-30-21-12-18(13-22-24(29)26(25(32)33-22)9-8-23(27)28)6-7-20(21)31-14-19-11-16(3)15(2)10-17(19)4/h6-7,10-13H,5,8-9,14H2,1-4H3,(H,27,28)/b22-13+
• InChIKey: PUQKLXNOFXFFNT-LPYMAVHISA-N
• XLogP: 5.27
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 19198508) is 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1cc(C)c(C)cc1C.

What is the InChIKey of 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is PUQKLXNOFXFFNT-LPYMAVHISA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-5-30-21-12-18(13-22-24(29)26(25(32)33-22)9-8-23(27)28)6-7-20(21)31-14-19-11-16(3)15(2)10-17(19)4/h6-7,10-13H,5,8-9,14H2,1-4H3,(H,27,28)/b22-13+.

What are the key properties of 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 19198508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).