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

C21H27NO4S2 — CID 27429203

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

10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (PubChem CID 27429203) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• PubChem CID: 27429203
• Molecular Formula: C21H27NO4S2
• Molecular Weight: 421.58 g/mol
• Exact Mass: 421.14
• IUPAC Name: 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• SMILES: COc1cccc(/C=C2\SC(=S)N(CCCCCCCCCC(=O)O)C2=O)c1
• InChI: InChI=1S/C21H27NO4S2/c1-26-17-11-9-10-16(14-17)15-18-20(25)22(21(27)28-18)13-8-6-4-2-3-5-7-12-19(23)24/h9-11,14-15H,2-8,12-13H2,1H3,(H,23,24)/b18-15-
• InChIKey: XPWVLGGHEYAUFT-SDXDJHTJSA-N
• XLogP: 5.10
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The IUPAC name of 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (CID 27429203) is 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

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

The canonical SMILES for 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is COc1cccc(/C=C2\SC(=S)N(CCCCCCCCCC(=O)O)C2=O)c1.

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

The InChIKey is XPWVLGGHEYAUFT-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-26-17-11-9-10-16(14-17)15-18-20(25)22(21(27)28-18)13-8-6-4-2-3-5-7-12-19(23)24/h9-11,14-15H,2-8,12-13H2,1H3,(H,23,24)/b18-15-.

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

10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid has a molecular weight of 421.58 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is sourced from PubChem (CID 27429203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).