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

C20H15BrClNO5S — CID 126217311

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

ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126217311) has the molecular formula C20H15BrClNO5S and a molecular weight of 496.77 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126217311
• Molecular Formula: C20H15BrClNO5S
• Molecular Weight: 496.77 g/mol
• Exact Mass: 494.95
• IUPAC Name: ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br
• InChI: InChI=1S/C20H15BrClNO5S/c1-2-27-18(24)11-28-16-7-6-12(8-15(16)21)9-17-19(25)23(20(26)29-17)14-5-3-4-13(22)10-14/h3-10H,2,11H2,1H3/b17-9+
• InChIKey: KUNACNUGABJJOJ-RQZCQDPDSA-N
• XLogP: 5.29
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
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 ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126217311) is ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br.

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

The InChIKey is KUNACNUGABJJOJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15BrClNO5S/c1-2-27-18(24)11-28-16-7-6-12(8-15(16)21)9-17-19(25)23(20(26)29-17)14-5-3-4-13(22)10-14/h3-10H,2,11H2,1H3/b17-9+.

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

ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 496.77 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126217311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).