2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C24H33NO5S2 — CID 6206479

About 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 6206479) has the molecular formula C24H33NO5S2 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• PubChem CID: 6206479
• Molecular Formula: C24H33NO5S2
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• SMILES: CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C(CCC)C(=O)O)C2=O)cc1OC
• InChI: InChI=1S/C24H33NO5S2/c1-4-6-7-8-9-10-14-30-19-13-12-17(15-20(19)29-3)16-21-22(26)25(24(31)32-21)18(11-5-2)23(27)28/h12-13,15-16,18H,4-11,14H2,1-3H3,(H,27,28)/b21-16-
• InChIKey: RZPXKAFTGRXOJH-PGMHBOJBSA-N
• XLogP: 5.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• 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 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The IUPAC name of 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 6206479) is 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

What is the SMILES notation for 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The canonical SMILES for 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C(CCC)C(=O)O)C2=O)cc1OC.

What is the InChIKey of 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

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

What are the key properties of 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 479.66 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 6206479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).