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

C25H23Br2N3O6S — CID 126025260

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

methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126025260) has the molecular formula C25H23Br2N3O6S and a molecular weight of 653.35 g/mol. Its IUPAC name is methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126025260
• Molecular Formula: C25H23Br2N3O6S
• Molecular Weight: 653.35 g/mol
• Exact Mass: 650.97
• IUPAC Name: methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br
• InChI: InChI=1S/C25H23Br2N3O6S/c1-35-22(32)15-36-23-18(26)11-16(12-19(23)27)13-20-24(33)30(25(34)37-20)14-21(31)29-9-7-28(8-10-29)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3/b20-13+
• InChIKey: IBALOYWZEZTVPO-DEDYPNTBSA-N
• XLogP: 4.15
• TPSA: 96.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.35
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126025260) is methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

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

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

The InChIKey is IBALOYWZEZTVPO-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H23Br2N3O6S/c1-35-22(32)15-36-23-18(26)11-16(12-19(23)27)13-20-24(33)30(25(34)37-20)14-21(31)29-9-7-28(8-10-29)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3/b20-13+.

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

methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 653.35 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126025260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).