About [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate
[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate (PubChem CID 58416252) has the molecular formula C22H18N4O4S2
and a molecular weight of 466.54 g/mol. Its IUPAC name is [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate.
Molecular Properties
| Compound Name | [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate |
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| PubChem CID | 58416252 |
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| Molecular Formula | C22H18N4O4S2 |
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| Molecular Weight | 466.54 g/mol |
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| Exact Mass | 466.08 |
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| IUPAC Name | [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate |
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| SMILES | O=COCc1ncsc1N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccc2)n1 |
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| InChI | InChI=1S/C22H18N4O4S2/c27-14-30-11-19-22(32-13-23-19)24-18(10-15-6-8-17(9-7-15)26(28)29)20-12-31-21(25-20)16-4-2-1-3-5-16/h1-9,12-14,18,24H,10-11H2/t18-/m0/s1 |
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| InChIKey | JLJPRHNZYLAABR-SFHVURJKSA-N |
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| XLogP | 5.24 |
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| TPSA | 107.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.54 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?
The IUPAC name of [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate (CID 58416252) is [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate.
What is the SMILES notation for [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?
The canonical SMILES for [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate is O=COCc1ncsc1N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccc2)n1.
What is the InChIKey of [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?
The InChIKey is JLJPRHNZYLAABR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-14-30-11-19-22(32-13-23-19)24-18(10-15-6-8-17(9-7-15)26(28)29)20-12-31-21(25-20)16-4-2-1-3-5-16/h1-9,12-14,18,24H,10-11H2/t18-/m0/s1.
What are the key properties of [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?
[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate has a molecular weight of 466.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate is sourced from PubChem (CID 58416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).