butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H19ClFN3O5S — CID 126210952

About butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126210952) has the molecular formula C24H19ClFN3O5S and a molecular weight of 515.95 g/mol. Its IUPAC name is butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126210952
• Molecular Formula: C24H19ClFN3O5S
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.07
• IUPAC Name: butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O
• InChI: InChI=1S/C24H19ClFN3O5S/c1-2-3-10-33-20(30)13-29-22(31)19(35-24(29)32)11-16-15-7-5-4-6-14(15)8-9-18(16)34-21-17(26)12-27-23(25)28-21/h4-9,11-12H,2-3,10,13H2,1H3/b19-11+
• InChIKey: JTHNBWOPVMIKBC-YBFXNURJSA-N
• XLogP: 5.59
• TPSA: 98.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126210952) is butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O.

What is the InChIKey of butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is JTHNBWOPVMIKBC-YBFXNURJSA-N. The full InChI is InChI=1S/C24H19ClFN3O5S/c1-2-3-10-33-20(30)13-29-22(31)19(35-24(29)32)11-16-15-7-5-4-6-14(15)8-9-18(16)34-21-17(26)12-27-23(25)28-21/h4-9,11-12H,2-3,10,13H2,1H3/b19-11+.

What are the key properties of butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 515.95 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126210952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).