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

C24H21Br2N3O6S — CID 4261643

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

2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 4261643) has the molecular formula C24H21Br2N3O6S and a molecular weight of 639.32 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4261643
• Molecular Formula: C24H21Br2N3O6S
• Molecular Weight: 639.32 g/mol
• Exact Mass: 636.95
• IUPAC Name: 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br
• InChI: InChI=1S/C24H21Br2N3O6S/c25-17-10-15(11-18(26)22(17)35-14-21(31)32)12-19-23(33)29(24(34)36-19)13-20(30)28-8-6-27(7-9-28)16-4-2-1-3-5-16/h1-5,10-12H,6-9,13-14H2,(H,31,32)
• InChIKey: FPSRRCSWPOEQNN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.32
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 4261643) is 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br.

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

The InChIKey is FPSRRCSWPOEQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O6S/c25-17-10-15(11-18(26)22(17)35-14-21(31)32)12-19-23(33)29(24(34)36-19)13-20(30)28-8-6-27(7-9-28)16-4-2-1-3-5-16/h1-5,10-12H,6-9,13-14H2,(H,31,32).

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

2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 639.32 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4261643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).