(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C23H31NO4S3 — CID 98171536

About (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 98171536) has the molecular formula C23H31NO4S3 and a molecular weight of 481.71 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 98171536
• Molecular Formula: C23H31NO4S3
• Molecular Weight: 481.71 g/mol
• Exact Mass: 481.14
• IUPAC Name: (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1
• InChI: InChI=1S/C23H31NO4S3/c1-3-4-5-6-7-8-14-28-18-11-9-17(10-12-18)16-20-21(25)24(23(29)31-20)19(22(26)27)13-15-30-2/h9-12,16,19H,3-8,13-15H2,1-2H3,(H,26,27)/b20-16+/t19-/m0/s1
• InChIKey: XIIZGDFYPLQGGI-YTVAGWOFSA-N
• XLogP: 5.83
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.71
LogP ≤ 5	5.83
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)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 98171536) is (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1.

What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is XIIZGDFYPLQGGI-YTVAGWOFSA-N. The full InChI is InChI=1S/C23H31NO4S3/c1-3-4-5-6-7-8-14-28-18-11-9-17(10-12-18)16-20-21(25)24(23(29)31-20)19(22(26)27)13-15-30-2/h9-12,16,19H,3-8,13-15H2,1-2H3,(H,26,27)/b20-16+/t19-/m0/s1.

What are the key properties of (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 481.71 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 98171536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).