2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

C26H25BrN2O4S — CID 126138515

About 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126138515) has the molecular formula C26H25BrN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126138515
• Molecular Formula: C26H25BrN2O4S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 540.07
• IUPAC Name: 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C26H25BrN2O4S/c1-32-22-11-20(21(27)13-23(22)33-16-19-10-6-5-9-18(19)14-28)12-24-25(30)29(26(31)34-24)15-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,15-16H2,1H3/b24-12+
• InChIKey: ZBKQTFKHUBIMPI-WYMPLXKRSA-N
• XLogP: 6.52
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 126138515) is 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is ZBKQTFKHUBIMPI-WYMPLXKRSA-N. The full InChI is InChI=1S/C26H25BrN2O4S/c1-32-22-11-20(21(27)13-23(22)33-16-19-10-6-5-9-18(19)14-28)12-24-25(30)29(26(31)34-24)15-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,15-16H2,1H3/b24-12+.

What are the key properties of 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 541.47 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126138515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).