(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C25H27NO5S2 — CID 34926012

About (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 34926012) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 34926012
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C25H27NO5S2/c1-3-4-5-9-14-31-19-13-12-17(15-20(19)30-2)16-21-23(27)26(25(32)33-21)22(24(28)29)18-10-7-6-8-11-18/h6-8,10-13,15-16,22H,3-5,9,14H2,1-2H3,(H,28,29)/b21-16+/t22-/m0/s1
• InChIKey: WSFLVIYIEMSMKR-CIPTZOQDSA-N
• XLogP: 5.68
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.68
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)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 34926012) is (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC.

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

The InChIKey is WSFLVIYIEMSMKR-CIPTZOQDSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-3-4-5-9-14-31-19-13-12-17(15-20(19)30-2)16-21-23(27)26(25(32)33-21)22(24(28)29)18-10-7-6-8-11-18/h6-8,10-13,15-16,22H,3-5,9,14H2,1-2H3,(H,28,29)/b21-16+/t22-/m0/s1.

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

(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 485.63 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 34926012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).