ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C21H16Br2N2O3S — CID 98158247

About ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 98158247) has the molecular formula C21H16Br2N2O3S and a molecular weight of 536.25 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
• PubChem CID: 98158247
• Molecular Formula: C21H16Br2N2O3S
• Molecular Weight: 536.25 g/mol
• Exact Mass: 533.92
• IUPAC Name: ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
• SMILES: CCOC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C21H16Br2N2O3S/c1-2-28-21(27)17(12-24)20-25(16-9-7-15(23)8-10-16)19(26)18(29-20)11-13-3-5-14(22)6-4-13/h3-10,18H,2,11H2,1H3/b20-17-/t18-/m0/s1
• InChIKey: BUPJSHNQONTXLZ-CIJMEZBMSA-N
• XLogP: 5.20
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.25
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?

The IUPAC name of ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 98158247) is ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

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

The canonical SMILES for ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is BUPJSHNQONTXLZ-CIJMEZBMSA-N. The full InChI is InChI=1S/C21H16Br2N2O3S/c1-2-28-21(27)17(12-24)20-25(16-9-7-15(23)8-10-16)19(26)18(29-20)11-13-3-5-14(22)6-4-13/h3-10,18H,2,11H2,1H3/b20-17-/t18-/m0/s1.

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

ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 536.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 98158247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).