2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile

C22H18Cl2N2O3S — CID 126024366

About 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile

2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile (PubChem CID 126024366) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
• PubChem CID: 126024366
• Molecular Formula: C22H18Cl2N2O3S
• Molecular Weight: 461.37 g/mol
• Exact Mass: 460.04
• IUPAC Name: 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H18Cl2N2O3S/c1-3-13(2)26-21(27)19(30-22(26)28)10-14-8-17(23)20(18(24)9-14)29-12-16-7-5-4-6-15(16)11-25/h4-10,13H,3,12H2,1-2H3/b19-10+/t13-/m0/s1
• InChIKey: VUXAAEMCQNOYMQ-UZPSYVQNSA-N
• XLogP: 6.28
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile (CID 126024366) is 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile is CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O.

What is the InChIKey of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The InChIKey is VUXAAEMCQNOYMQ-UZPSYVQNSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c1-3-13(2)26-21(27)19(30-22(26)28)10-14-8-17(23)20(18(24)9-14)29-12-16-7-5-4-6-15(16)11-25/h4-10,13H,3,12H2,1-2H3/b19-10+/t13-/m0/s1.

What are the key properties of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile has a molecular weight of 461.37 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126024366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).