2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C25H24BrN3O7S — CID 126020189

About 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126020189) has the molecular formula C25H24BrN3O7S and a molecular weight of 590.45 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126020189
• Molecular Formula: C25H24BrN3O7S
• Molecular Weight: 590.45 g/mol
• Exact Mass: 589.05
• IUPAC Name: 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C25H24BrN3O7S/c1-35-19-12-16(11-18(26)23(19)36-15-22(31)32)13-20-24(33)29(25(34)37-20)14-21(30)28-9-7-27(8-10-28)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3,(H,31,32)/b20-13+
• InChIKey: MXZSHEZYOJLZAC-DEDYPNTBSA-N
• XLogP: 3.31
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126020189) is 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCC(=O)O.

What is the InChIKey of 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is MXZSHEZYOJLZAC-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H24BrN3O7S/c1-35-19-12-16(11-18(26)23(19)36-15-22(31)32)13-20-24(33)29(25(34)37-20)14-21(30)28-9-7-27(8-10-28)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3,(H,31,32)/b20-13+.

What are the key properties of 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 590.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126020189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).