About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid (PubChem CID 87587508) has the molecular formula C25H23ClN4O5S
and a molecular weight of 527.00 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid |
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| PubChem CID | 87587508 |
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| Molecular Formula | C25H23ClN4O5S |
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| Molecular Weight | 527.00 g/mol |
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| Exact Mass | 526.11 |
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| IUPAC Name | (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid |
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| SMILES | C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=S)Cc1ccncc1)C(=O)O |
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| InChI | InChI=1S/C25H23ClN4O5S/c1-15(25(34)35)29-30(22(36)12-16-7-9-27-10-8-16)24(33)20-6-5-18(13-21(20)26)23(32)28-14-17-3-2-4-19(31)11-17/h2-11,13,15,29,31H,12,14H2,1H3,(H,28,32)(H,34,35)/t15-/m0/s1 |
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| InChIKey | ZIPRWMGHYZYCBJ-HNNXBMFYSA-N |
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| XLogP | 3.36 |
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| TPSA | 131.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.00 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?
The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid (CID 87587508) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=S)Cc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?
The InChIKey is ZIPRWMGHYZYCBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-15(25(34)35)29-30(22(36)12-16-7-9-27-10-8-16)24(33)20-6-5-18(13-21(20)26)23(32)28-14-17-3-2-4-19(31)11-17/h2-11,13,15,29,31H,12,14H2,1H3,(H,28,32)(H,34,35)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid has a molecular weight of 527.00 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 87587508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).