(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C25H20ClFN4O4S — CID 126282211

About (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126282211) has the molecular formula C25H20ClFN4O4S and a molecular weight of 526.98 g/mol. Its IUPAC name is (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126282211
• Molecular Formula: C25H20ClFN4O4S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.09
• IUPAC Name: (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O)N1CCCCC1
• InChI: InChI=1S/C25H20ClFN4O4S/c26-24-28-13-18(27)22(29-24)35-19-9-8-15-6-2-3-7-16(15)17(19)12-20-23(33)31(25(34)36-20)14-21(32)30-10-4-1-5-11-30/h2-3,6-9,12-13H,1,4-5,10-11,14H2/b20-12+
• InChIKey: XVBRCKWQRXCULV-UDWIEESQSA-N
• XLogP: 5.26
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126282211) is (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O)N1CCCCC1.

What is the InChIKey of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is XVBRCKWQRXCULV-UDWIEESQSA-N. The full InChI is InChI=1S/C25H20ClFN4O4S/c26-24-28-13-18(27)22(29-24)35-19-9-8-15-6-2-3-7-16(15)17(19)12-20-23(33)31(25(34)36-20)14-21(32)30-10-4-1-5-11-30/h2-3,6-9,12-13H,1,4-5,10-11,14H2/b20-12+.

What are the key properties of (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 526.98 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126282211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).