(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C27H22BrN3O2S — CID 5449082

About (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 5449082) has the molecular formula C27H22BrN3O2S and a molecular weight of 532.46 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 5449082
• Molecular Formula: C27H22BrN3O2S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 531.06
• IUPAC Name: (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: Cc1cccc(C[C@@H]2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(Br)cc3)C2=O)c1
• InChI: InChI=1S/C27H22BrN3O2S/c1-18-6-5-9-20(14-18)15-24-26(33)31(22-12-10-21(28)11-13-22)27(34-24)23(16-29)25(32)30-17-19-7-3-2-4-8-19/h2-14,24H,15,17H2,1H3,(H,30,32)/b27-23-/t24-/m0/s1
• InChIKey: URDLUQJZRJBVKR-FYAMCCBRSA-N
• XLogP: 5.50
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 5449082) is (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1cccc(C[C@@H]2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(Br)cc3)C2=O)c1.

What is the InChIKey of (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The InChIKey is URDLUQJZRJBVKR-FYAMCCBRSA-N. The full InChI is InChI=1S/C27H22BrN3O2S/c1-18-6-5-9-20(14-18)15-24-26(33)31(22-12-10-21(28)11-13-22)27(34-24)23(16-29)25(32)30-17-19-7-3-2-4-8-19/h2-14,24H,15,17H2,1H3,(H,30,32)/b27-23-/t24-/m0/s1.

What are the key properties of (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 532.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 5449082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).