About 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166971298) has the molecular formula C30H26F2N4O3S2
and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 166971298 |
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| Molecular Formula | C30H26F2N4O3S2 |
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| Molecular Weight | 592.69 g/mol |
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| Exact Mass | 592.14 |
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| IUPAC Name | 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| SMILES | CCC(C)c1c(Cc2ccc(S(N)=O)c(F)c2)c(-c2cccc(-c3cccc(F)c3)c2)nn1-c1nc(C(=O)O)cs1 |
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| InChI | InChI=1S/C30H26F2N4O3S2/c1-3-17(2)28-23(12-18-10-11-26(41(33)39)24(32)13-18)27(35-36(28)30-34-25(16-40-30)29(37)38)21-8-4-6-19(14-21)20-7-5-9-22(31)15-20/h4-11,13-17H,3,12,33H2,1-2H3,(H,37,38) |
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| InChIKey | DOXKGCARFXJHLY-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 111.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.69 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 166971298) is 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CCC(C)c1c(Cc2ccc(S(N)=O)c(F)c2)c(-c2cccc(-c3cccc(F)c3)c2)nn1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DOXKGCARFXJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3S2/c1-3-17(2)28-23(12-18-10-11-26(41(33)39)24(32)13-18)27(35-36(28)30-34-25(16-40-30)29(37)38)21-8-4-6-19(14-21)20-7-5-9-22(31)15-20/h4-11,13-17H,3,12,33H2,1-2H3,(H,37,38).
What are the key properties of 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166971298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).