About [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 72695300) has the molecular formula C25H24N4OS
and a molecular weight of 428.56 g/mol. Its IUPAC name is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone |
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| PubChem CID | 72695300 |
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| Molecular Formula | C25H24N4OS |
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| Molecular Weight | 428.56 g/mol |
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| Exact Mass | 428.17 |
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| IUPAC Name | [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone |
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| SMILES | C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C)c2)C1 |
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| InChI | InChI=1S/C25H24N4OS/c1-14-7-5-9-18(11-14)23-22(26-17(4)31-23)25(30)29-13-15(2)12-20(29)24-27-19-10-6-8-16(3)21(19)28-24/h5-11,20H,2,12-13H2,1,3-4H3,(H,27,28)/t20-/m0/s1 |
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| InChIKey | GZRZSBRCCDOXHS-FQEVSTJZSA-N |
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| XLogP | 5.76 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.56 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 72695300) is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C)c2)C1.
What is the InChIKey of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is GZRZSBRCCDOXHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-14-7-5-9-18(11-14)23-22(26-17(4)31-23)25(30)29-13-15(2)12-20(29)24-27-19-10-6-8-16(3)21(19)28-24/h5-11,20H,2,12-13H2,1,3-4H3,(H,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 428.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72695300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).