18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid

C32H43NO5S — CID 59122880

About 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid

18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid (PubChem CID 59122880) has the molecular formula C32H43NO5S and a molecular weight of 553.77 g/mol. Its IUPAC name is 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid
• PubChem CID: 59122880
• Molecular Formula: C32H43NO5S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.29
• IUPAC Name: 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCOc1ccc(/C=C2\SC(=O)NC2=O)c2ccccc12
• InChI: InChI=1S/C32H43NO5S/c34-30(35)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-23-38-28-22-21-25(26-18-15-16-19-27(26)28)24-29-31(36)33-32(37)39-29/h15-16,18-19,21-22,24H,1-14,17,20,23H2,(H,34,35)(H,33,36,37)/b29-24-
• InChIKey: CNHPRQUKMWLRGP-OLFWJLLRSA-N
• XLogP: 8.87
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	8.87
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 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid?

The IUPAC name of 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid (CID 59122880) is 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid.

What is the SMILES notation for 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid?

The canonical SMILES for 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCOc1ccc(/C=C2\SC(=O)NC2=O)c2ccccc12.

What is the InChIKey of 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid?

The InChIKey is CNHPRQUKMWLRGP-OLFWJLLRSA-N. The full InChI is InChI=1S/C32H43NO5S/c34-30(35)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-23-38-28-22-21-25(26-18-15-16-19-27(26)28)24-29-31(36)33-32(37)39-29/h15-16,18-19,21-22,24H,1-14,17,20,23H2,(H,34,35)(H,33,36,37)/b29-24-.

What are the key properties of 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid?

18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid has a molecular weight of 553.77 g/mol, XLogP of 8.87, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid is sourced from PubChem (CID 59122880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).