(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C20H17ClN2O4S2 — CID 5294378

About (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 5294378) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 5294378
• Molecular Formula: C20H17ClN2O4S2
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.03
• IUPAC Name: (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCCC1
• InChI: InChI=1S/C20H17ClN2O4S2/c21-13-3-6-15(7-4-13)28-18-8-5-14(27-18)11-16-19(25)23(20(26)29-16)12-17(24)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2/b16-11+
• InChIKey: FFNXWIYISIQWGH-LFIBNONCSA-N
• XLogP: 4.74
• TPSA: 70.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 5294378) is (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCCC1.

What is the InChIKey of (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is FFNXWIYISIQWGH-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c21-13-3-6-15(7-4-13)28-18-8-5-14(27-18)11-16-19(25)23(20(26)29-16)12-17(24)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2/b16-11+.

What are the key properties of (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 448.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).