10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

C22H27NO5S2 — CID 27429246

About 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (PubChem CID 27429246) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• PubChem CID: 27429246
• Molecular Formula: C22H27NO5S2
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.13
• IUPAC Name: 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCCCCCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C22H27NO5S2/c1-28-21(27)17-12-10-16(11-13-17)15-18-20(26)23(22(29)30-18)14-8-6-4-2-3-5-7-9-19(24)25/h10-13,15H,2-9,14H2,1H3,(H,24,25)/b18-15-
• InChIKey: HDKWSCIBRHCFDE-SDXDJHTJSA-N
• XLogP: 4.88
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	4.88
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 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The IUPAC name of 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (CID 27429246) is 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

What is the SMILES notation for 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The canonical SMILES for 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCCCCCC(=O)O)C2=O)cc1.

What is the InChIKey of 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The InChIKey is HDKWSCIBRHCFDE-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-28-21(27)17-12-10-16(11-13-17)15-18-20(26)23(22(29)30-18)14-8-6-4-2-3-5-7-9-19(24)25/h10-13,15H,2-9,14H2,1H3,(H,24,25)/b18-15-.

What are the key properties of 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid has a molecular weight of 449.59 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is sourced from PubChem (CID 27429246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).