2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C23H21BrN2O4S — CID 126178965

About 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178965) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178965
• Molecular Formula: C23H21BrN2O4S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.04
• IUPAC Name: 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC
• InChI: InChI=1S/C23H21BrN2O4S/c1-4-14(2)30-21-18(24)9-15(10-19(21)29-3)11-20-22(27)26(23(28)31-20)13-17-8-6-5-7-16(17)12-25/h5-11,14H,4,13H2,1-3H3/b20-11+/t14-/m0/s1
• InChIKey: GDFPAUAIVDQZOZ-HXJASHHUSA-N
• XLogP: 5.74
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	5.74
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-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178965) is 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC.

What is the InChIKey of 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is GDFPAUAIVDQZOZ-HXJASHHUSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-4-14(2)30-21-18(24)9-15(10-19(21)29-3)11-20-22(27)26(23(28)31-20)13-17-8-6-5-7-16(17)12-25/h5-11,14H,4,13H2,1-3H3/b20-11+/t14-/m0/s1.

What are the key properties of 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 501.40 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).