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

C21H17BrClNO6S — CID 126223057

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

methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126223057) has the molecular formula C21H17BrClNO6S and a molecular weight of 526.79 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126223057
• Molecular Formula: C21H17BrClNO6S
• Molecular Weight: 526.79 g/mol
• Exact Mass: 524.96
• IUPAC Name: methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C21H17BrClNO6S/c1-3-29-16-8-12(7-15(22)19(16)30-11-18(25)28-2)9-17-20(26)24(21(27)31-17)14-6-4-5-13(23)10-14/h4-10H,3,11H2,1-2H3/b17-9+
• InChIKey: OZYNIXABJGZYIY-RQZCQDPDSA-N
• XLogP: 5.29
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
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 methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (CID 126223057) is methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)OC.

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

The InChIKey is OZYNIXABJGZYIY-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17BrClNO6S/c1-3-29-16-8-12(7-15(22)19(16)30-11-18(25)28-2)9-17-20(26)24(21(27)31-17)14-6-4-5-13(23)10-14/h4-10H,3,11H2,1-2H3/b17-9+.

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

methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 526.79 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126223057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).