About [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone
[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 53476808) has the molecular formula C26H26N6O3S
and a molecular weight of 502.60 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 53476808 |
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| Molecular Formula | C26H26N6O3S |
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| Molecular Weight | 502.60 g/mol |
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| Exact Mass | 502.18 |
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| IUPAC Name | [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone |
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| SMILES | COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCOCC3)c(C)cc21 |
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| InChI | InChI=1S/C26H26N6O3S/c1-16-11-22-19(13-18(16)26(33)31-5-9-35-10-6-31)30-25(32(22)7-8-34-2)21-14-27-24(29-21)17-3-4-23-20(12-17)28-15-36-23/h3-4,11-15H,5-10H2,1-2H3,(H,27,29) |
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| InChIKey | LGCSUGXUYHOVJU-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 98.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.60 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone (CID 53476808) is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCOCC3)c(C)cc21.
What is the InChIKey of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is LGCSUGXUYHOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-16-11-22-19(13-18(16)26(33)31-5-9-35-10-6-31)30-25(32(22)7-8-34-2)21-14-27-24(29-21)17-3-4-23-20(12-17)28-15-36-23/h3-4,11-15H,5-10H2,1-2H3,(H,27,29).
What are the key properties of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone?
[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 502.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53476808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).