About 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 67529164) has the molecular formula C29H22F3N3O4S
and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid |
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| PubChem CID | 67529164 |
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| Molecular Formula | C29H22F3N3O4S |
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| Molecular Weight | 565.57 g/mol |
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| Exact Mass | 565.13 |
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| IUPAC Name | 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid |
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| SMILES | Cc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)nsc2c1 |
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| InChI | InChI=1S/C29H22F3N3O4S/c1-16-12-19(9-11-20(16)18-8-10-21-26(13-18)40-34-27(21)28(36)37)38-15-24-22(17-6-7-17)14-33-35(24)23-4-2-3-5-25(23)39-29(30,31)32/h2-5,8-14,17H,6-7,15H2,1H3,(H,36,37) |
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| InChIKey | IGOUHZFXLYOGBM-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 86.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 565.57 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 67529164) is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)nsc2c1.
What is the InChIKey of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is IGOUHZFXLYOGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-16-12-19(9-11-20(16)18-8-10-21-26(13-18)40-34-27(21)28(36)37)38-15-24-22(17-6-7-17)14-33-35(24)23-4-2-3-5-25(23)39-29(30,31)32/h2-5,8-14,17H,6-7,15H2,1H3,(H,36,37).
What are the key properties of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 565.57 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 67529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).