About 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone (PubChem CID 2529917) has the molecular formula C23H26Cl2N2O2S
and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone.
Molecular Properties
| Compound Name | 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone |
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| PubChem CID | 2529917 |
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| Molecular Formula | C23H26Cl2N2O2S |
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| Molecular Weight | 465.45 g/mol |
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| Exact Mass | 464.11 |
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| IUPAC Name | 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone |
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| SMILES | CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C |
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| InChI | InChI=1S/C23H26Cl2N2O2S/c1-5-18-13-30-23(26-17-8-6-16(24)7-9-17)27(18)22(28)12-29-21-10-15(4)20(25)11-19(21)14(2)3/h6-11,14,18H,5,12-13H2,1-4H3/b26-23-/t18-/m1/s1 |
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| InChIKey | YKMFRKATXABNMK-FRXIXPCJSA-N |
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| XLogP | 6.85 |
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| TPSA | 41.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 465.45 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone (CID 2529917) is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone is CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C.
What is the InChIKey of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is YKMFRKATXABNMK-FRXIXPCJSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-5-18-13-30-23(26-17-8-6-16(24)7-9-17)27(18)22(28)12-29-21-10-15(4)20(25)11-19(21)14(2)3/h6-11,14,18H,5,12-13H2,1-4H3/b26-23-/t18-/m1/s1.
What are the key properties of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 465.45 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[(4R)-2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 2529917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).