methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H20Br2N2O6S — CID 126387084

About methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126387084) has the molecular formula C20H20Br2N2O6S and a molecular weight of 576.26 g/mol. Its IUPAC name is methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126387084
• Molecular Formula: C20H20Br2N2O6S
• Molecular Weight: 576.26 g/mol
• Exact Mass: 573.94
• IUPAC Name: methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br
• InChI: InChI=1S/C20H20Br2N2O6S/c1-29-17(26)11-30-18-13(21)7-12(8-14(18)22)9-15-19(27)24(20(28)31-15)10-16(25)23-5-3-2-4-6-23/h7-9H,2-6,10-11H2,1H3/b15-9-
• InChIKey: NZGWCQNQZULGPN-DHDCSXOGSA-N
• XLogP: 3.81
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.26
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
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 methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126387084) is methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br.

What is the InChIKey of methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is NZGWCQNQZULGPN-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H20Br2N2O6S/c1-29-17(26)11-30-18-13(21)7-12(8-14(18)22)9-15-19(27)24(20(28)31-15)10-16(25)23-5-3-2-4-6-23/h7-9H,2-6,10-11H2,1H3/b15-9-.

What are the key properties of methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 576.26 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126387084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).