(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C24H33NO5S2 — CID 98160227

About (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 98160227) has the molecular formula C24H33NO5S2 and a molecular weight of 479.66 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 98160227
• Molecular Formula: C24H33NO5S2
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.18
• IUPAC Name: (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC
• InChI: InChI=1S/C24H33NO5S2/c1-5-7-8-9-10-11-16(3)30-19-13-12-18(14-20(19)29-6-2)15-21-22(26)25(24(31)32-21)17(4)23(27)28/h12-17H,5-11H2,1-4H3,(H,27,28)/b21-15+/t16-,17+/m0/s1
• InChIKey: FCRSZSWBAMRKOA-NCHNDMATSA-N
• XLogP: 5.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	5.89
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': 'Aliphatic_long_chain', '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 (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 98160227) is (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC.

What is the InChIKey of (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FCRSZSWBAMRKOA-NCHNDMATSA-N. The full InChI is InChI=1S/C24H33NO5S2/c1-5-7-8-9-10-11-16(3)30-19-13-12-18(14-20(19)29-6-2)15-21-22(26)25(24(31)32-21)17(4)23(27)28/h12-17H,5-11H2,1-4H3,(H,27,28)/b21-15+/t16-,17+/m0/s1.

What are the key properties of (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 479.66 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 98160227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).