17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid

C31H41NO5S — CID 72523065

About 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid

17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid (PubChem CID 72523065) has the molecular formula C31H41NO5S and a molecular weight of 539.74 g/mol. Its IUPAC name is 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid
• PubChem CID: 72523065
• Molecular Formula: C31H41NO5S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.27
• IUPAC Name: 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCOc1ccc(C=C2SC(=O)NC2=O)c2ccccc12
• InChI: InChI=1S/C31H41NO5S/c33-29(34)19-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-37-27-21-20-24(25-17-14-15-18-26(25)27)23-28-30(35)32-31(36)38-28/h14-15,17-18,20-21,23H,1-13,16,19,22H2,(H,33,34)(H,32,35,36)
• InChIKey: GOGURLRTVIFPOK-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	8.48
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 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid?

The IUPAC name of 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid (CID 72523065) is 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid.

What is the SMILES notation for 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid?

The canonical SMILES for 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCOc1ccc(C=C2SC(=O)NC2=O)c2ccccc12.

What is the InChIKey of 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid?

The InChIKey is GOGURLRTVIFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5S/c33-29(34)19-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-37-27-21-20-24(25-17-14-15-18-26(25)27)23-28-30(35)32-31(36)38-28/h14-15,17-18,20-21,23H,1-13,16,19,22H2,(H,33,34)(H,32,35,36).

What are the key properties of 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid?

17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid has a molecular weight of 539.74 g/mol, XLogP of 8.48, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid is sourced from PubChem (CID 72523065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).