2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C21H16Br2N2O4S — CID 126144693

About 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126144693) has the molecular formula C21H16Br2N2O4S and a molecular weight of 552.24 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126144693
• Molecular Formula: C21H16Br2N2O4S
• Molecular Weight: 552.24 g/mol
• Exact Mass: 549.92
• IUPAC Name: 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O
• InChI: InChI=1S/C21H16Br2N2O4S/c1-28-7-6-25-20(26)18(30-21(25)27)10-13-8-16(22)19(17(23)9-13)29-12-15-5-3-2-4-14(15)11-24/h2-5,8-10H,6-7,12H2,1H3/b18-10+
• InChIKey: BGDBLPIULNFYLZ-VCHYOVAHSA-N
• XLogP: 5.34
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.24
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126144693) is 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O.

What is the InChIKey of 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is BGDBLPIULNFYLZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H16Br2N2O4S/c1-28-7-6-25-20(26)18(30-21(25)27)10-13-8-16(22)19(17(23)9-13)29-12-15-5-3-2-4-14(15)11-24/h2-5,8-10H,6-7,12H2,1H3/b18-10+.

What are the key properties of 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 552.24 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126144693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).