About [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
[(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (PubChem CID 2472029) has the molecular formula C25H19Cl2N5OS
and a molecular weight of 508.43 g/mol. Its IUPAC name is [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.
Molecular Properties
| Compound Name | [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone |
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| PubChem CID | 2472029 |
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| Molecular Formula | C25H19Cl2N5OS |
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| Molecular Weight | 508.43 g/mol |
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| Exact Mass | 507.07 |
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| IUPAC Name | [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone |
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| SMILES | C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1 |
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| InChI | InChI=1S/C25H19Cl2N5OS/c1-16-14-31(25(34-16)29-18-9-10-21(26)22(27)12-18)24(33)20-15-32(19-7-3-2-4-8-19)30-23(20)17-6-5-11-28-13-17/h2-13,15-16H,14H2,1H3/b29-25-/t16-/m0/s1 |
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| InChIKey | QKHRNDLFZBBIPT-BXCDAGABSA-N |
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| XLogP | 6.51 |
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| TPSA | 63.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.43 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The IUPAC name of [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (CID 2472029) is [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1.
What is the InChIKey of [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The InChIKey is QKHRNDLFZBBIPT-BXCDAGABSA-N. The full InChI is InChI=1S/C25H19Cl2N5OS/c1-16-14-31(25(34-16)29-18-9-10-21(26)22(27)12-18)24(33)20-15-32(19-7-3-2-4-8-19)30-23(20)17-6-5-11-28-13-17/h2-13,15-16H,14H2,1H3/b29-25-/t16-/m0/s1.
What are the key properties of [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
[(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone has a molecular weight of 508.43 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-(3,4-dichlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 2472029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).