About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 161239383) has the molecular formula C19H23N5OS2
and a molecular weight of 401.56 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane.
Molecular Properties
| Compound Name | [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane |
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| PubChem CID | 161239383 |
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| Molecular Formula | C19H23N5OS2 |
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| Molecular Weight | 401.56 g/mol |
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| Exact Mass | 401.13 |
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| IUPAC Name | [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane |
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| SMILES | C=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1 |
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| InChI | InChI=1S/C19H23N5OS2/c1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25/h4-5,10-14H,2,6-9H2,1,3H3 |
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| InChIKey | PLLWJWBSXVPEGY-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 62.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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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 | 401.56 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 161239383) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is PLLWJWBSXVPEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25/h4-5,10-14H,2,6-9H2,1,3H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 401.56 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 161239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).