About (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
(2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 10116903) has the molecular formula C22H21Cl2F2N3OS
and a molecular weight of 484.40 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
Molecular Properties
| Compound Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one |
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| PubChem CID | 10116903 |
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| Molecular Formula | C22H21Cl2F2N3OS |
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| Molecular Weight | 484.40 g/mol |
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| Exact Mass | 483.08 |
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| IUPAC Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one |
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| SMILES | CN1CCN(c2c(F)ccc(F)c2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 |
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| InChI | InChI=1S/C22H21Cl2F2N3OS/c1-27-6-8-28(9-7-27)21-15(18(25)4-5-19(21)26)13-20-22(30)29(10-11-31-20)14-2-3-16(23)17(24)12-14/h2-5,12-13H,6-11H2,1H3/b20-13- |
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| InChIKey | FJYIGJINHLVNKM-MOSHPQCFSA-N |
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| XLogP | 5.14 |
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| TPSA | 26.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.40 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 10116903) is (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2c(F)ccc(F)c2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is FJYIGJINHLVNKM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21Cl2F2N3OS/c1-27-6-8-28(9-7-27)21-15(18(25)4-5-19(21)26)13-20-22(30)29(10-11-31-20)14-2-3-16(23)17(24)12-14/h2-5,12-13H,6-11H2,1H3/b20-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 484.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 10116903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).