About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one (PubChem CID 22346548) has the molecular formula C24H26Cl2N2OS
and a molecular weight of 461.46 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one.
Molecular Properties
| Compound Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one |
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| PubChem CID | 22346548 |
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| Molecular Formula | C24H26Cl2N2OS |
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| Molecular Weight | 461.46 g/mol |
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| Exact Mass | 460.11 |
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| IUPAC Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one |
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| SMILES | CN1CCCC1CCc1ccccc1/C=C1\SCCN(c2ccc(Cl)c(Cl)c2)C1=O |
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| InChI | InChI=1S/C24H26Cl2N2OS/c1-27-12-4-7-19(27)9-8-17-5-2-3-6-18(17)15-23-24(29)28(13-14-30-23)20-10-11-21(25)22(26)16-20/h2-3,5-6,10-11,15-16,19H,4,7-9,12-14H2,1H3/b23-15- |
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| InChIKey | BDLFNWQQTBBFDF-HAHDFKILSA-N |
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| XLogP | 6.14 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.46 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one (CID 22346548) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one is CN1CCCC1CCc1ccccc1/C=C1\SCCN(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is BDLFNWQQTBBFDF-HAHDFKILSA-N. The full InChI is InChI=1S/C24H26Cl2N2OS/c1-27-12-4-7-19(27)9-8-17-5-2-3-6-18(17)15-23-24(29)28(13-14-30-23)20-10-11-21(25)22(26)16-20/h2-3,5-6,10-11,15-16,19H,4,7-9,12-14H2,1H3/b23-15-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 461.46 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethyl]phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 22346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).