methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C23H22BrFN2O5S — CID 126254180

About methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126254180) has the molecular formula C23H22BrFN2O5S and a molecular weight of 537.41 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126254180
• Molecular Formula: C23H22BrFN2O5S
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.04
• IUPAC Name: methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)c(Br)cc1OCC(=O)OC
• InChI: InChI=1S/C23H22BrFN2O5S/c1-4-27-22(29)20(33-23(27)26-16-8-6-15(25)7-9-16)11-14-10-18(31-5-2)19(12-17(14)24)32-13-21(28)30-3/h6-12H,4-5,13H2,1-3H3/b20-11+,26-23-
• InChIKey: JHDQDTHSPBZINF-QZZRGHNASA-N
• XLogP: 5.16
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126254180) is methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)c(Br)cc1OCC(=O)OC.

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

The InChIKey is JHDQDTHSPBZINF-QZZRGHNASA-N. The full InChI is InChI=1S/C23H22BrFN2O5S/c1-4-27-22(29)20(33-23(27)26-16-8-6-15(25)7-9-16)11-14-10-18(31-5-2)19(12-17(14)24)32-13-21(28)30-3/h6-12H,4-5,13H2,1-3H3/b20-11+,26-23-.

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

methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 537.41 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126254180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).