About (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 18844185) has the molecular formula C21H18Cl2FN3OS
and a molecular weight of 450.37 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one |
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| PubChem CID | 18844185 |
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| Molecular Formula | C21H18Cl2FN3OS |
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| Molecular Weight | 450.37 g/mol |
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| Exact Mass | 449.05 |
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| IUPAC Name | (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2c(F)cccc2Cl)S/C(=N\c2ccncc2Cl)N1C1CCCCC1 |
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| InChI | InChI=1S/C21H18Cl2FN3OS/c22-15-7-4-8-17(24)14(15)11-19-20(28)27(13-5-2-1-3-6-13)21(29-19)26-18-9-10-25-12-16(18)23/h4,7-13H,1-3,5-6H2/b19-11-,26-21- |
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| InChIKey | IFECBQMYWHHTMW-MITZQSTGSA-N |
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| XLogP | 6.46 |
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| TPSA | 45.56 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 | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.37 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (CID 18844185) is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(F)cccc2Cl)S/C(=N\c2ccncc2Cl)N1C1CCCCC1.
What is the InChIKey of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?
The InChIKey is IFECBQMYWHHTMW-MITZQSTGSA-N. The full InChI is InChI=1S/C21H18Cl2FN3OS/c22-15-7-4-8-17(24)14(15)11-19-20(28)27(13-5-2-1-3-6-13)21(29-19)26-18-9-10-25-12-16(18)23/h4,7-13H,1-3,5-6H2/b19-11-,26-21-.
What are the key properties of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 450.37 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).