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

C26H37NO5S2 — CID 98160246

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

(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 98160246) has the molecular formula C26H37NO5S2 and a molecular weight of 507.72 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• PubChem CID: 98160246
• Molecular Formula: C26H37NO5S2
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.21
• IUPAC Name: (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• SMILES: CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OCC
• InChI: InChI=1S/C26H37NO5S2/c1-6-8-9-10-11-12-18(5)32-20-14-13-19(15-21(20)31-7-2)16-22-24(28)27(26(33)34-22)23(17(3)4)25(29)30/h13-18,23H,6-12H2,1-5H3,(H,29,30)/b22-16+/t18-,23-/m1/s1
• InChIKey: MCBFUVSVVPZRNA-APKNFXDQSA-N
• XLogP: 6.52
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	6.52
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-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 98160246) is (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

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

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

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

The InChIKey is MCBFUVSVVPZRNA-APKNFXDQSA-N. The full InChI is InChI=1S/C26H37NO5S2/c1-6-8-9-10-11-12-18(5)32-20-14-13-19(15-21(20)31-7-2)16-22-24(28)27(26(33)34-22)23(17(3)4)25(29)30/h13-18,23H,6-12H2,1-5H3,(H,29,30)/b22-16+/t18-,23-/m1/s1.

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

(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 507.72 g/mol, XLogP of 6.52, 14 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-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 98160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).