4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C26H27NO6S — CID 4316366

About 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 4316366) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 4316366
• Molecular Formula: C26H27NO6S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.16
• IUPAC Name: 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(C=C2SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H27NO6S/c1-5-7-20-12-18(14-22-24(28)27(16(3)4)26(31)34-22)13-21(32-6-2)23(20)33-15-17-8-10-19(11-9-17)25(29)30/h5,8-14,16H,1,6-7,15H2,2-4H3,(H,29,30)
• InChIKey: QPTBEKVCOLXCMQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 4316366) is 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(C=C2SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is QPTBEKVCOLXCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-5-7-20-12-18(14-22-24(28)27(16(3)4)26(31)34-22)13-21(32-6-2)23(20)33-15-17-8-10-19(11-9-17)25(29)30/h5,8-14,16H,1,6-7,15H2,2-4H3,(H,29,30).

What are the key properties of 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 481.57 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 4316366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).