propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C26H23NO5S — CID 124642137

About propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642137) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124642137
• Molecular Formula: C26H23NO5S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.13
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O
• InChI: InChI=1S/C26H23NO5S/c1-17(2)32-24(28)15-27-25(29)23(33-26(27)30)14-18-10-12-21(13-11-18)31-16-20-8-5-7-19-6-3-4-9-22(19)20/h3-14,17H,15-16H2,1-2H3/b23-14+
• InChIKey: XTBBZBPWBAQCIM-OEAKJJBVSA-N
• XLogP: 5.41
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.41
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 propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642137) is propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is XTBBZBPWBAQCIM-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-17(2)32-24(28)15-27-25(29)23(33-26(27)30)14-18-10-12-21(13-11-18)31-16-20-8-5-7-19-6-3-4-9-22(19)20/h3-14,17H,15-16H2,1-2H3/b23-14+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 461.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).