About 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol (PubChem CID 23724107) has the molecular formula C22H22ClN5O5S
and a molecular weight of 503.97 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol.
Molecular Properties
| Compound Name | 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol |
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| PubChem CID | 23724107 |
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| Molecular Formula | C22H22ClN5O5S |
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| Molecular Weight | 503.97 g/mol |
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| Exact Mass | 503.10 |
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| IUPAC Name | 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol |
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| SMILES | O=[N+]([O-])c1cc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl |
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| InChI | InChI=1S/C22H22ClN5O5S/c23-15-6-5-14(11-20(15)28(31)32)18-13-34-22(26-18)25-17(12-30)21-24-16-3-1-2-4-19(16)27(21)7-9-33-10-8-29/h1-6,11,13,17,29-30H,7-10,12H2,(H,25,26) |
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| InChIKey | DUUPMTAWGXFJIV-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 135.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 503.97 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol (CID 23724107) is 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol is O=[N+]([O-])c1cc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl.
What is the InChIKey of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
The InChIKey is DUUPMTAWGXFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c23-15-6-5-14(11-20(15)28(31)32)18-13-34-22(26-18)25-17(12-30)21-24-16-3-1-2-4-19(16)27(21)7-9-33-10-8-29/h1-6,11,13,17,29-30H,7-10,12H2,(H,25,26).
What are the key properties of 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol?
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol has a molecular weight of 503.97 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-[1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 23724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).