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

C23H20BrNO8S — CID 126064453

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

3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126064453) has the molecular formula C23H20BrNO8S and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126064453
• Molecular Formula: C23H20BrNO8S
• Molecular Weight: 550.38 g/mol
• Exact Mass: 549.01
• IUPAC Name: 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O
• InChI: InChI=1S/C23H20BrNO8S/c1-3-32-19(26)11-25-21(27)18(34-23(25)30)10-14-8-16(24)20(17(9-14)31-2)33-12-13-5-4-6-15(7-13)22(28)29/h4-10H,3,11-12H2,1-2H3,(H,28,29)/b18-10+
• InChIKey: QWYRUDXQSGORJX-VCHYOVAHSA-N
• XLogP: 4.33
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126064453) is 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O.

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

The InChIKey is QWYRUDXQSGORJX-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H20BrNO8S/c1-3-32-19(26)11-25-21(27)18(34-23(25)30)10-14-8-16(24)20(17(9-14)31-2)33-12-13-5-4-6-15(7-13)22(28)29/h4-10H,3,11-12H2,1-2H3,(H,28,29)/b18-10+.

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

3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 550.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126064453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).