About 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde (PubChem CID 142366855) has the molecular formula C24H21Cl2N3O2S2
and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde.
Molecular Properties
| Compound Name | 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde |
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| PubChem CID | 142366855 |
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| Molecular Formula | C24H21Cl2N3O2S2 |
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| Molecular Weight | 518.49 g/mol |
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| Exact Mass | 517.05 |
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| IUPAC Name | 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde |
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| SMILES | COc1cccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C=O)c1 |
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| InChI | InChI=1S/C24H21Cl2N3O2S2/c1-13(2)32-23-22(16-8-9-18(25)19(26)11-16)27-24(33-23)29-20(12-30)21(14(3)28-29)15-6-5-7-17(10-15)31-4/h5-13H,1-4H3 |
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| InChIKey | OPJNVYBOVMVPPJ-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 57.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 518.49 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde (CID 142366855) is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde is COc1cccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C=O)c1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?
The InChIKey is OPJNVYBOVMVPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c1-13(2)32-23-22(16-8-9-18(25)19(26)11-16)27-24(33-23)29-20(12-30)21(14(3)28-29)15-6-5-7-17(10-15)31-4/h5-13H,1-4H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde has a molecular weight of 518.49 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 142366855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).