About [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride
[4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride (PubChem CID 86757371) has the molecular formula C21H18ClN5O5S2
and a molecular weight of 519.99 g/mol. Its IUPAC name is [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride.
Molecular Properties
| Compound Name | [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride |
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| PubChem CID | 86757371 |
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| Molecular Formula | C21H18ClN5O5S2 |
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| Molecular Weight | 519.99 g/mol |
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| Exact Mass | 519.04 |
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| IUPAC Name | [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride |
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| SMILES | CS(=O)OCc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2C(=O)Nc2nccs2)cc1.Cl |
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| InChI | InChI=1S/C21H17N5O5S2.ClH/c1-33(30)31-12-13-2-4-14(5-3-13)17-18(20(27)25-21-22-10-11-32-21)24-19(23-17)15-6-8-16(9-7-15)26(28)29;/h2-11H,12H2,1H3,(H,23,24)(H,22,25,27);1H |
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| InChIKey | YPETWDFUMYPZSG-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 140.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.99 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride?
The IUPAC name of [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride (CID 86757371) is [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride.
What is the SMILES notation for [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride?
The canonical SMILES for [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride is CS(=O)OCc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2C(=O)Nc2nccs2)cc1.Cl.
What is the InChIKey of [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride?
The InChIKey is YPETWDFUMYPZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S2.ClH/c1-33(30)31-12-13-2-4-14(5-3-13)17-18(20(27)25-21-22-10-11-32-21)24-19(23-17)15-6-8-16(9-7-15)26(28)29;/h2-11H,12H2,1H3,(H,23,24)(H,22,25,27);1H.
What are the key properties of [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride?
[4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride has a molecular weight of 519.99 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nitrophenyl)-5-(1,3-thiazol-2-ylcarbamoyl)-1H-imidazol-4-yl]phenyl]methyl methanesulfinate;hydrochloride is sourced from PubChem (CID 86757371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).