4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

C31H25NO5S — CID 126138539

About 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 126138539) has the molecular formula C31H25NO5S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• PubChem CID: 126138539
• Molecular Formula: C31H25NO5S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.15
• IUPAC Name: 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H25NO5S/c33-29-28(38-31(36)32(29)18-6-9-21-7-2-1-3-8-21)19-26-25-11-5-4-10-23(25)16-17-27(26)37-20-22-12-14-24(15-13-22)30(34)35/h1-5,7-8,10-17,19H,6,9,18,20H2,(H,34,35)/b28-19+
• InChIKey: NOJNDDWRBQEGHB-TURZUDJPSA-N
• XLogP: 6.79
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 126138539) is 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

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

The canonical SMILES for 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1.

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

The InChIKey is NOJNDDWRBQEGHB-TURZUDJPSA-N. The full InChI is InChI=1S/C31H25NO5S/c33-29-28(38-31(36)32(29)18-6-9-21-7-2-1-3-8-21)19-26-25-11-5-4-10-23(25)16-17-27(26)37-20-22-12-14-24(15-13-22)30(34)35/h1-5,7-8,10-17,19H,6,9,18,20H2,(H,34,35)/b28-19+.

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

4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 126138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).