(5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H30N2O2S2 — CID 19131364

About (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19131364) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 19131364
• Molecular Formula: C21H30N2O2S2
• Molecular Weight: 406.62 g/mol
• Exact Mass: 406.17
• IUPAC Name: (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
• InChI: InChI=1S/C21H30N2O2S2/c1-2-3-4-5-6-10-15-23-20(24)18(27-21(23)26)16-17-11-12-19(25-17)22-13-8-7-9-14-22/h11-12,16H,2-10,13-15H2,1H3/b18-16-
• InChIKey: WHCQBUYWMHMOQH-VLGSPTGOSA-N
• XLogP: 5.83
• TPSA: 36.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
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 (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19131364) is (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S.

What is the InChIKey of (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WHCQBUYWMHMOQH-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c1-2-3-4-5-6-10-15-23-20(24)18(27-21(23)26)16-17-11-12-19(25-17)22-13-8-7-9-14-22/h11-12,16H,2-10,13-15H2,1H3/b18-16-.

What are the key properties of (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.62 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19131364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).