About 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461604) has the molecular formula C27H21FN4O5S2
and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 121461604 |
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| Molecular Formula | C27H21FN4O5S2 |
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| Molecular Weight | 564.62 g/mol |
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| Exact Mass | 564.09 |
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| IUPAC Name | 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| SMILES | COc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)c1 |
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| InChI | InChI=1S/C27H21FN4O5S2/c1-37-20-4-2-3-17(12-20)22-13-18(7-10-23(22)28)25-19(11-16-5-8-21(9-6-16)39(29,35)36)14-32(31-25)27-30-24(15-38-27)26(33)34/h2-10,12-15H,11H2,1H3,(H,33,34)(H2,29,35,36) |
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| InChIKey | IJGYQJLQEVODFR-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 137.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 564.62 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461604) is 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)c1.
What is the InChIKey of 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IJGYQJLQEVODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O5S2/c1-37-20-4-2-3-17(12-20)22-13-18(7-10-23(22)28)25-19(11-16-5-8-21(9-6-16)39(29,35)36)14-32(31-25)27-30-24(15-38-27)26(33)34/h2-10,12-15H,11H2,1H3,(H,33,34)(H2,29,35,36).
What are the key properties of 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 564.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).