About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 10301431) has the molecular formula C23H22Cl2F3N3OS
and a molecular weight of 516.42 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one.
Molecular Properties
| Compound Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one |
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| PubChem CID | 10301431 |
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| Molecular Formula | C23H22Cl2F3N3OS |
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| Molecular Weight | 516.42 g/mol |
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| Exact Mass | 515.08 |
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| IUPAC Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one |
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| SMILES | CN1CCN(c2ccc(C(F)(F)F)cc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 |
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| InChI | InChI=1S/C23H22Cl2F3N3OS/c1-29-6-8-30(9-7-29)20-5-2-16(23(26,27)28)12-15(20)13-21-22(32)31(10-11-33-21)17-3-4-18(24)19(25)14-17/h2-5,12-14H,6-11H2,1H3/b21-13- |
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| InChIKey | FIDURLBZICIZMB-BKUYFWCQSA-N |
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| XLogP | 5.88 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.42 |
| LogP ≤ 5 | 5.88 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one (CID 10301431) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2ccc(C(F)(F)F)cc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is FIDURLBZICIZMB-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3OS/c1-29-6-8-30(9-7-29)20-5-2-16(23(26,27)28)12-15(20)13-21-22(32)31(10-11-33-21)17-3-4-18(24)19(25)14-17/h2-5,12-14H,6-11H2,1H3/b21-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 516.42 g/mol, XLogP of 5.88, 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-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 10301431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).