3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C22H18BrNO8S — CID 126146287

About 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126146287) has the molecular formula C22H18BrNO8S and a molecular weight of 536.36 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126146287
• Molecular Formula: C22H18BrNO8S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 534.99
• IUPAC Name: 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C22H18BrNO8S/c1-2-31-16-8-13(9-17-20(27)24(10-18(25)26)22(30)33-17)7-15(23)19(16)32-11-12-4-3-5-14(6-12)21(28)29/h3-9H,2,10-11H2,1H3,(H,25,26)(H,28,29)/b17-9+
• InChIKey: CIACAVJTUZEHBO-RQZCQDPDSA-N
• XLogP: 4.25
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126146287) is 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The InChIKey is CIACAVJTUZEHBO-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H18BrNO8S/c1-2-31-16-8-13(9-17-20(27)24(10-18(25)26)22(30)33-17)7-15(23)19(16)32-11-12-4-3-5-14(6-12)21(28)29/h3-9H,2,10-11H2,1H3,(H,25,26)(H,28,29)/b17-9+.

What are the key properties of 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 536.36 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126146287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).