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

C27H39NO5S2 — CID 98160253

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

(2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (PubChem CID 98160253) has the molecular formula C27H39NO5S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• PubChem CID: 98160253
• Molecular Formula: C27H39NO5S2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• SMILES: CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)[C@@H](C)CC)C2=O)cc1OCC
• InChI: InChI=1S/C27H39NO5S2/c1-6-9-10-11-12-13-19(5)33-21-15-14-20(16-22(21)32-8-3)17-23-25(29)28(27(34)35-23)24(26(30)31)18(4)7-2/h14-19,24H,6-13H2,1-5H3,(H,30,31)/b23-17+/t18-,19+,24-/m0/s1
• InChIKey: NGLYQGARJIWYFC-ZPMJZHRGSA-N
• XLogP: 6.91
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	6.91
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 (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (CID 98160253) is (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

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

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

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

The InChIKey is NGLYQGARJIWYFC-ZPMJZHRGSA-N. The full InChI is InChI=1S/C27H39NO5S2/c1-6-9-10-11-12-13-19(5)33-21-15-14-20(16-22(21)32-8-3)17-23-25(29)28(27(34)35-23)24(26(30)31)18(4)7-2/h14-19,24H,6-13H2,1-5H3,(H,30,31)/b23-17+/t18-,19+,24-/m0/s1.

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

(2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid has a molecular weight of 521.75 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(5E)-5-[[3-ethoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 98160253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).