About 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one
1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 90731435) has the molecular formula C23H23BrN6OS
and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one |
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| PubChem CID | 90731435 |
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| Molecular Formula | C23H23BrN6OS |
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| Molecular Weight | 511.45 g/mol |
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| Exact Mass | 510.08 |
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| IUPAC Name | 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one |
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| SMILES | O=C1CCCN1CCCNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Br)cc1 |
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| InChI | InChI=1S/C23H23BrN6OS/c24-16-6-4-15(5-7-16)21-22(25-10-2-12-29-11-1-3-20(29)31)28-23(32)30(21)17-8-9-18-19(13-17)27-14-26-18/h4-9,13-14,25H,1-3,10-12H2,(H,26,27)(H,28,32) |
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| InChIKey | NAZUOBUYALPXNH-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 81.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.45 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one (CID 90731435) is 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NAZUOBUYALPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6OS/c24-16-6-4-15(5-7-16)21-22(25-10-2-12-29-11-1-3-20(29)31)28-23(32)30(21)17-8-9-18-19(13-17)27-14-26-18/h4-9,13-14,25H,1-3,10-12H2,(H,26,27)(H,28,32).
What are the key properties of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 511.45 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 90731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).