methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C25H21NO5S — CID 126100986

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

methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126100986) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126100986
• Molecular Formula: C25H21NO5S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.11
• IUPAC Name: methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O
• InChI: InChI=1S/C25H21NO5S/c1-16(24(28)30-2)26-23(27)22(32-25(26)29)14-17-8-11-21(12-9-17)31-15-18-7-10-19-5-3-4-6-20(19)13-18/h3-14,16H,15H2,1-2H3/b22-14+/t16-/m1/s1
• InChIKey: FDZNKNQQBHNSEK-CAUNFOBBSA-N
• XLogP: 5.02
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.02
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 methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126100986) is methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O.

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

The InChIKey is FDZNKNQQBHNSEK-CAUNFOBBSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-16(24(28)30-2)26-23(27)22(32-25(26)29)14-17-8-11-21(12-9-17)31-15-18-7-10-19-5-3-4-6-20(19)13-18/h3-14,16H,15H2,1-2H3/b22-14+/t16-/m1/s1.

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

methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 447.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126100986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).