4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C24H25BrN2O5S — CID 21168520

About 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 21168520) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 21168520
• Molecular Formula: C24H25BrN2O5S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: CC/N=C1\S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)N1CC
• InChI: InChI=1S/C24H25BrN2O5S/c1-4-26-24-27(5-2)22(28)20(33-24)13-16-11-18(25)21(19(12-16)31-6-3)32-14-15-7-9-17(10-8-15)23(29)30/h7-13H,4-6,14H2,1-3H3,(H,29,30)/b20-13+,26-24-
• InChIKey: MWSXDMKKAPDLEL-GQKMNLJRSA-N
• XLogP: 5.44
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 21168520) is 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is CC/N=C1\S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)N1CC.

What is the InChIKey of 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is MWSXDMKKAPDLEL-GQKMNLJRSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-4-26-24-27(5-2)22(28)20(33-24)13-16-11-18(25)21(19(12-16)31-6-3)32-14-15-7-9-17(10-8-15)23(29)30/h7-13H,4-6,14H2,1-3H3,(H,29,30)/b20-13+,26-24-.

What are the key properties of 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 533.44 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21168520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).