2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H24F2N2O6S2 — CID 87571465

IUPAC2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCCC3)cc2)n1
InChIInChI=1S/C25H24F2N2O6S2/c26-16-8-11-21(20(27)12-16)35-23(24(32)29-25-28-17(14-36-25)13-22(30)31)15-6-9-19(10-7-15)37(33,34)18-4-2-1-3-5-18/h6-12,14,18,23H,1-5,13H2,(H,30,31)(H,28,29,32)
InChIKeyMLUMSONNKRNRIW-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.91
Rot. Bonds9

About 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87571465) has the molecular formula C25H24F2N2O6S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87571465
Molecular FormulaC25H24F2N2O6S2
Molecular Weight550.61 g/mol
Exact Mass550.10
IUPAC Name2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCCC3)cc2)n1
InChIInChI=1S/C25H24F2N2O6S2/c26-16-8-11-21(20(27)12-16)35-23(24(32)29-25-28-17(14-36-25)13-22(30)31)15-6-9-19(10-7-15)37(33,34)18-4-2-1-3-5-18/h6-12,14,18,23H,1-5,13H2,(H,30,31)(H,28,29,32)
InChIKeyMLUMSONNKRNRIW-UHFFFAOYSA-N
XLogP4.91
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173
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
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
2-[[2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87418162
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282
2-(2,4-difluorophenoxy)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 87572242
2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 56592435
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87571465) is 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCCC3)cc2)n1.
What is the InChIKey of 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MLUMSONNKRNRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O6S2/c26-16-8-11-21(20(27)12-16)35-23(24(32)29-25-28-17(14-36-25)13-22(30)31)15-6-9-19(10-7-15)37(33,34)18-4-2-1-3-5-18/h6-12,14,18,23H,1-5,13H2,(H,30,31)(H,28,29,32).
What are the key properties of 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 550.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87571465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).