About (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one
(2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one (PubChem CID 10296010) has the molecular formula C23H27N3O3S
and a molecular weight of 425.55 g/mol. Its IUPAC name is (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one.
Molecular Properties
| Compound Name | (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one |
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| PubChem CID | 10296010 |
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| Molecular Formula | C23H27N3O3S |
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| Molecular Weight | 425.55 g/mol |
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| Exact Mass | 425.18 |
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| IUPAC Name | (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one |
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| SMILES | CN1CCN(c2ccccc2/C=C2/C(=O)N(Cc3ccccc3)CCS2(=O)=O)CC1 |
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| InChI | InChI=1S/C23H27N3O3S/c1-24-11-13-25(14-12-24)21-10-6-5-9-20(21)17-22-23(27)26(15-16-30(22,28)29)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3/b22-17- |
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| InChIKey | YCTYIINDOHBHAA-XLNRJJMWSA-N |
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| XLogP | 2.24 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 425.55 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one?
The IUPAC name of (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one (CID 10296010) is (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one.
What is the SMILES notation for (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one?
The canonical SMILES for (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one is CN1CCN(c2ccccc2/C=C2/C(=O)N(Cc3ccccc3)CCS2(=O)=O)CC1.
What is the InChIKey of (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one?
The InChIKey is YCTYIINDOHBHAA-XLNRJJMWSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-24-11-13-25(14-12-24)21-10-6-5-9-20(21)17-22-23(27)26(15-16-30(22,28)29)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3/b22-17-.
What are the key properties of (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one?
(2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one has a molecular weight of 425.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one is sourced from PubChem (CID 10296010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).