About (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71548827) has the molecular formula C23H23N5OS2
and a molecular weight of 449.61 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 71548827 |
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| Molecular Formula | C23H23N5OS2 |
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| Molecular Weight | 449.61 g/mol |
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| Exact Mass | 449.13 |
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| IUPAC Name | (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | CN1CCN(Cc2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1 |
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| InChI | InChI=1S/C23H23N5OS2/c1-26-8-10-27(11-9-26)14-16-2-5-18(6-3-16)28-15-24-19-7-4-17(12-20(19)28)13-21-22(29)25-23(30)31-21/h2-7,12-13,15H,8-11,14H2,1H3,(H,25,29,30)/b21-13- |
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| InChIKey | NNZFFUUFPFGWQJ-BKUYFWCQSA-N |
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| XLogP | 3.26 |
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| TPSA | 53.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.61 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71548827) is (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(Cc2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NNZFFUUFPFGWQJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-26-8-10-27(11-9-26)14-16-2-5-18(6-3-16)28-15-24-19-7-4-17(12-20(19)28)13-21-22(29)25-23(30)31-21/h2-7,12-13,15H,8-11,14H2,1H3,(H,25,29,30)/b21-13-.
What are the key properties of (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.61 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71548827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).