1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid

C20H22N2O5S2 — CID 6227250

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

1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 6227250) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 6227250
• Molecular Formula: C20H22N2O5S2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.10
• IUPAC Name: 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)cc1
• InChI: InChI=1S/C20H22N2O5S2/c1-27-15-4-2-13(3-5-15)12-16-18(24)22(20(28)29-16)11-8-17(23)21-9-6-14(7-10-21)19(25)26/h2-5,12,14H,6-11H2,1H3,(H,25,26)/b16-12-
• InChIKey: YZXSSVIVOZHBAL-VBKFSLOCSA-N
• XLogP: 2.61
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	2.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (CID 6227250) is 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)cc1.

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

The InChIKey is YZXSSVIVOZHBAL-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-27-15-4-2-13(3-5-15)12-16-18(24)22(20(28)29-16)11-8-17(23)21-9-6-14(7-10-21)19(25)26/h2-5,12,14H,6-11H2,1H3,(H,25,26)/b16-12-.

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

1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 6227250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).