2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C29H21FN2O4S — CID 126276760

About 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126276760) has the molecular formula C29H21FN2O4S and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126276760
• Molecular Formula: C29H21FN2O4S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C29H21FN2O4S/c30-22-14-12-19(13-15-22)18-36-25-11-4-2-7-21(25)16-26-28(34)32(29(35)37-26)17-27(33)31-24-10-5-8-20-6-1-3-9-23(20)24/h1-16H,17-18H2,(H,31,33)/b26-16-
• InChIKey: RAUZCJMJUSIUGZ-QQXSKIMKSA-N
• XLogP: 6.23
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126276760) is 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1cccc2ccccc12.

What is the InChIKey of 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is RAUZCJMJUSIUGZ-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H21FN2O4S/c30-22-14-12-19(13-15-22)18-36-25-11-4-2-7-21(25)16-26-28(34)32(29(35)37-26)17-27(33)31-24-10-5-8-20-6-1-3-9-23(20)24/h1-16H,17-18H2,(H,31,33)/b26-16-.

What are the key properties of 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 512.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126276760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).