3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C19H14BrNO5S — CID 27418184

About 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27418184) has the molecular formula C19H14BrNO5S and a molecular weight of 448.29 g/mol. Its IUPAC name is 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27418184
• Molecular Formula: C19H14BrNO5S
• Molecular Weight: 448.29 g/mol
• Exact Mass: 446.98
• IUPAC Name: 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: O=C(O)CCOc1ccccc1/C=C1/SC(=O)N(c2ccccc2Br)C1=O
• InChI: InChI=1S/C19H14BrNO5S/c20-13-6-2-3-7-14(13)21-18(24)16(27-19(21)25)11-12-5-1-4-8-15(12)26-10-9-17(22)23/h1-8,11H,9-10H2,(H,22,23)/b16-11+
• InChIKey: PGXOBLKATHHXBF-LFIBNONCSA-N
• XLogP: 4.54
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.29
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27418184) is 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccccc1/C=C1/SC(=O)N(c2ccccc2Br)C1=O.

What is the InChIKey of 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is PGXOBLKATHHXBF-LFIBNONCSA-N. The full InChI is InChI=1S/C19H14BrNO5S/c20-13-6-2-3-7-14(13)21-18(24)16(27-19(21)25)11-12-5-1-4-8-15(12)26-10-9-17(22)23/h1-8,11H,9-10H2,(H,22,23)/b16-11+.

What are the key properties of 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 448.29 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27418184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).