11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid

C25H29NO5S — CID 57489745

About 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid

11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid (PubChem CID 57489745) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid.

Molecular Properties

• Compound Name: 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid
• PubChem CID: 57489745
• Molecular Formula: C25H29NO5S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.18
• IUPAC Name: 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid
• SMILES: O=C(O)CCCCCCCCCCOc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1
• InChI: InChI=1S/C25H29NO5S/c27-23(28)9-7-5-3-1-2-4-6-8-14-31-21-13-12-19-15-18(10-11-20(19)17-21)16-22-24(29)26-25(30)32-22/h10-13,15-17H,1-9,14H2,(H,27,28)(H,26,29,30)/b22-16+
• InChIKey: NDUMGRUKHBJNDS-CJLVFECKSA-N
• XLogP: 6.14
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid?

The IUPAC name of 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid (CID 57489745) is 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid.

What is the SMILES notation for 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid?

The canonical SMILES for 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid is O=C(O)CCCCCCCCCCOc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1.

What is the InChIKey of 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid?

The InChIKey is NDUMGRUKHBJNDS-CJLVFECKSA-N. The full InChI is InChI=1S/C25H29NO5S/c27-23(28)9-7-5-3-1-2-4-6-8-14-31-21-13-12-19-15-18(10-11-20(19)17-21)16-22-24(29)26-25(30)32-22/h10-13,15-17H,1-9,14H2,(H,27,28)(H,26,29,30)/b22-16+.

What are the key properties of 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid?

11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid has a molecular weight of 455.58 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid is sourced from PubChem (CID 57489745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).