2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C20H15Br2FN2O4S — CID 126247318

About 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126247318) has the molecular formula C20H15Br2FN2O4S and a molecular weight of 558.22 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126247318
• Molecular Formula: C20H15Br2FN2O4S
• Molecular Weight: 558.22 g/mol
• Exact Mass: 555.91
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(Br)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C20H15Br2FN2O4S/c1-2-25-19(28)16(30-20(25)24-13-5-3-12(23)4-6-13)9-11-7-14(21)18(15(22)8-11)29-10-17(26)27/h3-9H,2,10H2,1H3,(H,26,27)/b16-9+,24-20-
• InChIKey: IZHKQUFRSVBUIP-RQEWAXFTSA-N
• XLogP: 5.44
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.22
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126247318) is 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)O)c(Br)c2)S/C1=N\c1ccc(F)cc1.

What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is IZHKQUFRSVBUIP-RQEWAXFTSA-N. The full InChI is InChI=1S/C20H15Br2FN2O4S/c1-2-25-19(28)16(30-20(25)24-13-5-3-12(23)4-6-13)9-11-7-14(21)18(15(22)8-11)29-10-17(26)27/h3-9H,2,10H2,1H3,(H,26,27)/b16-9+,24-20-.

What are the key properties of 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 558.22 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126247318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).