(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione

C29H25NO3S — CID 17017792

About (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 17017792) has the molecular formula C29H25NO3S and a molecular weight of 467.59 g/mol. Its IUPAC name is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 17017792
• Molecular Formula: C29H25NO3S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.16
• IUPAC Name: (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc3ccccc3c2)C1=O
• InChI: InChI=1S/C29H25NO3S/c1-2-3-16-33-26-15-14-22-9-6-7-11-24(22)25(26)18-27-28(31)30(29(32)34-27)19-20-12-13-21-8-4-5-10-23(21)17-20/h4-15,17-18H,2-3,16,19H2,1H3/b27-18+
• InChIKey: VXWQRKMWPOLQSX-OVVQPSECSA-N
• XLogP: 7.41
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 17017792) is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione is CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc3ccccc3c2)C1=O.

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

The InChIKey is VXWQRKMWPOLQSX-OVVQPSECSA-N. The full InChI is InChI=1S/C29H25NO3S/c1-2-3-16-33-26-15-14-22-9-6-7-11-24(22)25(26)18-27-28(31)30(29(32)34-27)19-20-12-13-21-8-4-5-10-23(21)17-20/h4-15,17-18H,2-3,16,19H2,1H3/b27-18+.

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

(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 467.59 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 17017792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).