About carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole
carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 160550815) has the molecular formula C25H26N4O2S2
and a molecular weight of 478.64 g/mol. Its IUPAC name is carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole.
Molecular Properties
| Compound Name | carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole |
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| PubChem CID | 160550815 |
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| Molecular Formula | C25H26N4O2S2 |
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| Molecular Weight | 478.64 g/mol |
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| Exact Mass | 478.15 |
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| IUPAC Name | carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole |
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| SMILES | Cc1cc(-c2cn(-c3nc(-c4ccccc4C)c(SC(C)C)s3)nc2C)cc(C)n1.O=C=O |
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| InChI | InChI=1S/C24H26N4S2.CO2/c1-14(2)29-23-22(20-10-8-7-9-15(20)3)26-24(30-23)28-13-21(18(6)27-28)19-11-16(4)25-17(5)12-19;2-1-3/h7-14H,1-6H3; |
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| InChIKey | QYAVFQNMQJMSEW-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 77.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.64 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole (CID 160550815) is carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1cc(-c2cn(-c3nc(-c4ccccc4C)c(SC(C)C)s3)nc2C)cc(C)n1.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is QYAVFQNMQJMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4S2.CO2/c1-14(2)29-23-22(20-10-8-7-9-15(20)3)26-24(30-23)28-13-21(18(6)27-28)19-11-16(4)25-17(5)12-19;2-1-3/h7-14H,1-6H3;.
What are the key properties of carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole?
carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 478.64 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 160550815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).