N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H16ClFN4O6S — CID 126158833

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126158833) has the molecular formula C27H16ClFN4O6S and a molecular weight of 578.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126158833
• Molecular Formula: C27H16ClFN4O6S
• Molecular Weight: 578.97 g/mol
• Exact Mass: 578.05
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H16ClFN4O6S/c28-26-30-11-18(29)24(32-26)39-19-7-5-14-3-1-2-4-16(14)17(19)10-22-25(35)33(27(36)40-22)12-23(34)31-15-6-8-20-21(9-15)38-13-37-20/h1-11H,12-13H2,(H,31,34)/b22-10+
• InChIKey: JHFLMSDOWZCFOX-LSHDLFTRSA-N
• XLogP: 5.62
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126158833) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is JHFLMSDOWZCFOX-LSHDLFTRSA-N. The full InChI is InChI=1S/C27H16ClFN4O6S/c28-26-30-11-18(29)24(32-26)39-19-7-5-14-3-1-2-4-16(14)17(19)10-22-25(35)33(27(36)40-22)12-23(34)31-15-6-8-20-21(9-15)38-13-37-20/h1-11H,12-13H2,(H,31,34)/b22-10+.

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 578.97 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).