1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid

C18H18N2O5S2 — CID 4972503

About 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid

1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (PubChem CID 4972503) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
• PubChem CID: 4972503
• Molecular Formula: C18H18N2O5S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.07
• IUPAC Name: 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCCN1C(=O)CN1C(=O)C(=CC=Cc2ccco2)SC1=S
• InChI: InChI=1S/C18H18N2O5S2/c21-15(19-9-2-1-7-13(19)17(23)24)11-20-16(22)14(27-18(20)26)8-3-5-12-6-4-10-25-12/h3-6,8,10,13H,1-2,7,9,11H2,(H,23,24)
• InChIKey: PHQALKABAZUHTG-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.50
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-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (CID 4972503) is 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CN1C(=O)C(=CC=Cc2ccco2)SC1=S.

What is the InChIKey of 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?

The InChIKey is PHQALKABAZUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-15(19-9-2-1-7-13(19)17(23)24)11-20-16(22)14(27-18(20)26)8-3-5-12-6-4-10-25-12/h3-6,8,10,13H,1-2,7,9,11H2,(H,23,24).

What are the key properties of 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?

1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4972503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).