About 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 156850030) has the molecular formula C24H18ClF3N2O2S2
and a molecular weight of 523.00 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid |
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| PubChem CID | 156850030 |
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| Molecular Formula | C24H18ClF3N2O2S2 |
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| Molecular Weight | 523.00 g/mol |
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| Exact Mass | 522.05 |
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| IUPAC Name | 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid |
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| SMILES | CC(C)c1sc(Nc2cc(-c3ccccc3)sc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H18ClF3N2O2S2/c1-12(2)20-19(14-8-9-16(25)15(10-14)24(26,27)28)30-23(34-20)29-17-11-18(33-21(17)22(31)32)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,29,30)(H,31,32) |
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| InChIKey | RSKARNDYKCYQIW-UHFFFAOYSA-N |
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| XLogP | 8.78 |
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| TPSA | 62.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.00 |
| LogP ≤ 5 | 8.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid (CID 156850030) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid is CC(C)c1sc(Nc2cc(-c3ccccc3)sc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RSKARNDYKCYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2S2/c1-12(2)20-19(14-8-9-16(25)15(10-14)24(26,27)28)30-23(34-20)29-17-11-18(33-21(17)22(31)32)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 523.00 g/mol, XLogP of 8.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 156850030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).