About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 11518324) has the molecular formula C22H23Cl2N3O2S
and a molecular weight of 464.42 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one.
Molecular Properties
| Compound Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one |
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| PubChem CID | 11518324 |
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| Molecular Formula | C22H23Cl2N3O2S |
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| Molecular Weight | 464.42 g/mol |
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| Exact Mass | 463.09 |
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| IUPAC Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one |
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| SMILES | C[N+]1([O-])CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 |
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| InChI | InChI=1S/C22H23Cl2N3O2S/c1-27(29)11-8-25(9-12-27)20-5-3-2-4-16(20)14-21-22(28)26(10-13-30-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14- |
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| InChIKey | NTVFZSKOMHUELL-STZFKDTASA-N |
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| XLogP | 4.88 |
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| TPSA | 46.61 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 | 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 | 464.42 |
| LogP ≤ 5 | 4.88 |
| 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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 11518324) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one is C[N+]1([O-])CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is NTVFZSKOMHUELL-STZFKDTASA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-27(29)11-8-25(9-12-27)20-5-3-2-4-16(20)14-21-22(28)26(10-13-30-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 464.42 g/mol, XLogP of 4.88, 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-[[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 11518324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).