About ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate
ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate (PubChem CID 10231600) has the molecular formula C33H32FN3O3S
and a molecular weight of 569.70 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate |
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| PubChem CID | 10231600 |
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| Molecular Formula | C33H32FN3O3S |
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| Molecular Weight | 569.70 g/mol |
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| Exact Mass | 569.21 |
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| IUPAC Name | ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate |
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| SMILES | CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3sc(C)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1 |
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| InChI | InChI=1S/C33H32FN3O3S/c1-3-39-33(38)24-13-18-29-28(19-24)36-32(37(29)26-7-5-4-6-8-26)23-11-16-27(17-12-23)40-20-30-31(35-21(2)41-30)22-9-14-25(34)15-10-22/h9-19,26H,3-8,20H2,1-2H3 |
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| InChIKey | JMAMRWKEUFFIOD-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 66.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.70 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate (CID 10231600) is ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3sc(C)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate?
The InChIKey is JMAMRWKEUFFIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3S/c1-3-39-33(38)24-13-18-29-28(19-24)36-32(37(29)26-7-5-4-6-8-26)23-11-16-27(17-12-23)40-20-30-31(35-21(2)41-30)22-9-14-25(34)15-10-22/h9-19,26H,3-8,20H2,1-2H3.
What are the key properties of ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate?
ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 10231600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).