About (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
(2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 40884385) has the molecular formula C21H17BrN4O3S
and a molecular weight of 485.36 g/mol. Its IUPAC name is (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
Molecular Properties
| Compound Name | (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide |
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| PubChem CID | 40884385 |
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| Molecular Formula | C21H17BrN4O3S |
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| Molecular Weight | 485.36 g/mol |
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| Exact Mass | 484.02 |
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| IUPAC Name | (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide |
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| SMILES | CNC(=O)/C(C#N)=C1\S[C@H](NC(=O)Cc2ccc(Br)cc2)C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C21H17BrN4O3S/c1-24-18(28)16(12-23)21-26(15-5-3-2-4-6-15)20(29)19(30-21)25-17(27)11-13-7-9-14(22)10-8-13/h2-10,19H,11H2,1H3,(H,24,28)(H,25,27)/b21-16-/t19-/m0/s1 |
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| InChIKey | HWYCKSLWTCSFCG-JIVYGXRASA-N |
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| XLogP | 2.70 |
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| TPSA | 102.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.36 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 2 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 40884385) is (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CNC(=O)/C(C#N)=C1\S[C@H](NC(=O)Cc2ccc(Br)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is HWYCKSLWTCSFCG-JIVYGXRASA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c1-24-18(28)16(12-23)21-26(15-5-3-2-4-6-15)20(29)19(30-21)25-17(27)11-13-7-9-14(22)10-8-13/h2-10,19H,11H2,1H3,(H,24,28)(H,25,27)/b21-16-/t19-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
(2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 485.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-5-[[2-(4-bromophenyl)acetyl]amino]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 40884385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).