2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid

C23H20F2N2O6S2 — CID 87418162

IUPAC2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccccc2S(=O)(=O)C2CCCC2)n1
InChIInChI=1S/C23H20F2N2O6S2/c24-13-9-10-18(16(25)11-13)33-20(21(28)27-23-26-17(12-34-23)22(29)30)15-7-3-4-8-19(15)35(31,32)14-5-1-2-6-14/h3-4,7-12,14,20H,1-2,5-6H2,(H,29,30)(H,26,27,28)
InChIKeyYLQJXCJHUFCFIN-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.59
Rot. Bonds8

About 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87418162) has the molecular formula C23H20F2N2O6S2 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID87418162
Molecular FormulaC23H20F2N2O6S2
Molecular Weight522.55 g/mol
Exact Mass522.07
IUPAC Name2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccccc2S(=O)(=O)C2CCCC2)n1
InChIInChI=1S/C23H20F2N2O6S2/c24-13-9-10-18(16(25)11-13)33-20(21(28)27-23-26-17(12-34-23)22(29)30)15-7-3-4-8-19(15)35(31,32)14-5-1-2-6-14/h3-4,7-12,14,20H,1-2,5-6H2,(H,29,30)(H,26,27,28)
InChIKeyYLQJXCJHUFCFIN-UHFFFAOYSA-N
XLogP4.59
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 68776344
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 87418310
4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173
ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87571187
N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 87075929
2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 25262437
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid (CID 87418162) is 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccccc2S(=O)(=O)C2CCCC2)n1.
What is the InChIKey of 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YLQJXCJHUFCFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O6S2/c24-13-9-10-18(16(25)11-13)33-20(21(28)27-23-26-17(12-34-23)22(29)30)15-7-3-4-8-19(15)35(31,32)14-5-1-2-6-14/h3-4,7-12,14,20H,1-2,5-6H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87418162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).