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

C17H20N2O4S3 — CID 6224948

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6224948) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6224948
• Molecular Formula: C17H20N2O4S3
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.06
• IUPAC Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(N3CCCCC3)o2)SC(=S)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O4S3/c20-16-14(25-17(24)19(16)12-6-9-26(21,22)11-12)10-13-4-5-15(23-13)18-7-2-1-3-8-18/h4-5,10,12H,1-3,6-9,11H2/b14-10-
• InChIKey: YBZMOBZKTYJIMS-UVTDQMKNSA-N
• XLogP: 2.66
• TPSA: 70.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6224948) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(N3CCCCC3)o2)SC(=S)N1C1CCS(=O)(=O)C1.

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

The InChIKey is YBZMOBZKTYJIMS-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H20N2O4S3/c20-16-14(25-17(24)19(16)12-6-9-26(21,22)11-12)10-13-4-5-15(23-13)18-7-2-1-3-8-18/h4-5,10,12H,1-3,6-9,11H2/b14-10-.

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.56 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6224948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).