(2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C28H22BrN3O3S — CID 2067040

About (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 2067040) has the molecular formula C28H22BrN3O3S and a molecular weight of 560.47 g/mol. Its IUPAC name is (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 2067040
• Molecular Formula: C28H22BrN3O3S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.06
• IUPAC Name: (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C28H22BrN3O3S/c1-2-35-24-14-13-21(29)15-20(24)16-25-27(34)32(22-11-7-4-8-12-22)28(36-25)23(17-30)26(33)31-18-19-9-5-3-6-10-19/h3-16H,2,18H2,1H3,(H,31,33)/b25-16+,28-23+
• InChIKey: KWEOYTVOHXYSCO-QUTFRIDHSA-N
• XLogP: 3.88
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 2067040) is (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O.

What is the InChIKey of (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The InChIKey is KWEOYTVOHXYSCO-QUTFRIDHSA-N. The full InChI is InChI=1S/C28H22BrN3O3S/c1-2-35-24-14-13-21(29)15-20(24)16-25-27(34)32(22-11-7-4-8-12-22)28(36-25)23(17-30)26(33)31-18-19-9-5-3-6-10-19/h3-16H,2,18H2,1H3,(H,31,33)/b25-16+,28-23+.

What are the key properties of (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

(2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 560.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-benzyl-2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 2067040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).