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

C20H15BrClNO6S — CID 126196224

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

2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126196224) has the molecular formula C20H15BrClNO6S and a molecular weight of 512.77 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
• PubChem CID: 126196224
• Molecular Formula: C20H15BrClNO6S
• Molecular Weight: 512.77 g/mol
• Exact Mass: 510.95
• IUPAC Name: 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C20H15BrClNO6S/c1-2-28-15-8-11(7-14(21)18(15)29-10-17(24)25)9-16-19(26)23(20(27)30-16)13-5-3-12(22)4-6-13/h3-9H,2,10H2,1H3,(H,24,25)/b16-9+
• InChIKey: PBOQZXOJXGSFRB-CXUHLZMHSA-N
• XLogP: 5.21
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 126196224) is 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O.

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

The InChIKey is PBOQZXOJXGSFRB-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H15BrClNO6S/c1-2-28-15-8-11(7-14(21)18(15)29-10-17(24)25)9-16-19(26)23(20(27)30-16)13-5-3-12(22)4-6-13/h3-9H,2,10H2,1H3,(H,24,25)/b16-9+.

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

2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 512.77 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126196224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).