About (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71548677) has the molecular formula C22H21N5OS2
and a molecular weight of 435.58 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 71548677 |
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| Molecular Formula | C22H21N5OS2 |
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| Molecular Weight | 435.58 g/mol |
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| Exact Mass | 435.12 |
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| IUPAC Name | (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | CN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1 |
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| InChI | InChI=1S/C22H21N5OS2/c1-25-8-10-26(11-9-25)16-3-5-17(6-4-16)27-14-23-18-7-2-15(12-19(18)27)13-20-21(28)24-22(29)30-20/h2-7,12-14H,8-11H2,1H3,(H,24,28,29)/b20-13- |
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| InChIKey | ZNKDCMNWMMKCBV-MOSHPQCFSA-N |
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| XLogP | 3.27 |
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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 | 3 |
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| Heavy Atoms | 30 |
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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 | 435.58 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71548677) is (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)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)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZNKDCMNWMMKCBV-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-25-8-10-26(11-9-25)16-3-5-17(6-4-16)27-14-23-18-7-2-15(12-19(18)27)13-20-21(28)24-22(29)30-20/h2-7,12-14H,8-11H2,1H3,(H,24,28,29)/b20-13-.
What are the key properties of (5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.58 g/mol, XLogP of 3.27, 3 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)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71548677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).