2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

C26H23NO5S2 — CID 43863489

About 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (PubChem CID 43863489) has the molecular formula C26H23NO5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
• PubChem CID: 43863489
• Molecular Formula: C26H23NO5S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc4ccccc4c3)C2=O)ccc1OC(CC)C(=O)O
• InChI: InChI=1S/C26H23NO5S2/c1-3-20(25(29)30)32-21-12-9-16(13-22(21)31-4-2)14-23-24(28)27(26(33)34-23)19-11-10-17-7-5-6-8-18(17)15-19/h5-15,20H,3-4H2,1-2H3,(H,29,30)/b23-14+
• InChIKey: HQSOJVBNBNSJGH-OEAKJJBVSA-N
• XLogP: 5.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (CID 43863489) is 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is CCOc1cc(/C=C2/SC(=S)N(c3ccc4ccccc4c3)C2=O)ccc1OC(CC)C(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The InChIKey is HQSOJVBNBNSJGH-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H23NO5S2/c1-3-20(25(29)30)32-21-12-9-16(13-22(21)31-4-2)14-23-24(28)27(26(33)34-23)19-11-10-17-7-5-6-8-18(17)15-19/h5-15,20H,3-4H2,1-2H3,(H,29,30)/b23-14+.

What are the key properties of 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid has a molecular weight of 493.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43863489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).