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

C25H19Br2NO5S — CID 124641010

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

ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641010) has the molecular formula C25H19Br2NO5S and a molecular weight of 605.30 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124641010
• Molecular Formula: C25H19Br2NO5S
• Molecular Weight: 605.30 g/mol
• Exact Mass: 602.94
• IUPAC Name: ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C1=O
• InChI: InChI=1S/C25H19Br2NO5S/c1-2-32-22(29)13-28-24(30)21(34-25(28)31)12-15-10-19(26)23(20(27)11-15)33-14-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,2,13-14H2,1H3/b21-12+
• InChIKey: PYIOJQKOKMMAHZ-CIAFOILYSA-N
• XLogP: 6.54
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.30
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641010) is ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C1=O.

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

The InChIKey is PYIOJQKOKMMAHZ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H19Br2NO5S/c1-2-32-22(29)13-28-24(30)21(34-25(28)31)12-15-10-19(26)23(20(27)11-15)33-14-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,2,13-14H2,1H3/b21-12+.

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

ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 605.30 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).