About [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 90229152) has the molecular formula C42H36F6N10O4S2
and a molecular weight of 922.90 g/mol. Its IUPAC name is [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 90229152 |
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| Molecular Formula | C42H36F6N10O4S2 |
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| Molecular Weight | 922.90 g/mol |
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| Exact Mass | 922.23 |
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| IUPAC Name | [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone |
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| SMILES | CN1C2=C(C=C(C=C2)C(=O)N3CCCC3)N=C1NC4=NC5=C(S4)C=C(C=C5)OC(F)(F)F.CN1C2=C(C=C(C=C2)C(=O)N3CCCC3)N=C1NC4=NC5=C(S4)C=C(C=C5)OC(F)(F)F |
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| InChI | InChI=1S/2C21H18F3N5O2S/c2*1-28-16-7-4-12(18(30)29-8-2-3-9-29)10-15(16)25-19(28)27-20-26-14-6-5-13(11-17(14)32-20)31-21(22,23)24/h2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26,27) |
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| InChIKey | NTDRYNHJLZPONN-UHFFFAOYSA-N |
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| XLogP | — |
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| TPSA | 201.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 64 |
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| Complexity | 695 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 922.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
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Frequently Asked Questions
What is the IUPAC name of [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (CID 90229152) is [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is CN1C2=C(C=C(C=C2)C(=O)N3CCCC3)N=C1NC4=NC5=C(S4)C=C(C=C5)OC(F)(F)F.CN1C2=C(C=C(C=C2)C(=O)N3CCCC3)N=C1NC4=NC5=C(S4)C=C(C=C5)OC(F)(F)F.
What is the InChIKey of [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NTDRYNHJLZPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F3N5O2S/c2*1-28-16-7-4-12(18(30)29-8-2-3-9-29)10-15(16)25-19(28)27-20-26-14-6-5-13(11-17(14)32-20)31-21(22,23)24/h2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26,27).
What are the key properties of [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 922.90 g/mol, XLogP of not available, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 90229152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).