About 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461607) has the molecular formula C27H19F3N4O4S2
and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 121461607 |
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| Molecular Formula | C27H19F3N4O4S2 |
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| Molecular Weight | 584.60 g/mol |
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| Exact Mass | 584.08 |
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| IUPAC Name | 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| SMILES | NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C27H19F3N4O4S2/c28-27(29,30)24-21(13-16-9-11-20(12-10-16)40(31,37)38)23(33-34(24)26-32-22(15-39-26)25(35)36)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H,35,36)(H2,31,37,38) |
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| InChIKey | CLDNGVXOQQESLI-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 128.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.60 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461607) is 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CLDNGVXOQQESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O4S2/c28-27(29,30)24-21(13-16-9-11-20(12-10-16)40(31,37)38)23(33-34(24)26-32-22(15-39-26)25(35)36)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H,35,36)(H2,31,37,38).
What are the key properties of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 584.60 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).