(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C26H25NO4S — CID 21377256

About (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21377256) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21377256
• Molecular Formula: C26H25NO4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.15
• IUPAC Name: (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCC(C)Oc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OC
• InChI: InChI=1S/C26H25NO4S/c1-4-17(2)31-22-13-12-18(14-23(22)30-3)15-24-25(28)27(26(29)32-24)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-15,17H,4,16H2,1-3H3/b24-15+
• InChIKey: LVVOJLAEVFVJIB-BUVRLJJBSA-N
• XLogP: 6.26
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
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 (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21377256) is (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCC(C)Oc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is LVVOJLAEVFVJIB-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-4-17(2)31-22-13-12-18(14-23(22)30-3)15-24-25(28)27(26(29)32-24)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-15,17H,4,16H2,1-3H3/b24-15+.

What are the key properties of (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 447.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21377256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).