4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid

C28H22F2N2O7S2 — CID 87083606

IUPAC4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22F2N2O7S2/c1-15-27(38-19-7-2-17(3-8-19)26(34)35)40-28(31-15)32-25(33)24(39-23-13-6-18(29)14-22(23)30)16-4-9-20(10-5-16)41(36,37)21-11-12-21/h2-10,13-14,21,24H,11-12H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyVXDDJMBTMVHVGI-UHFFFAOYSA-N
MW600.62 g/mol
LogP5.92
Rot. Bonds10

About 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 87083606) has the molecular formula C28H22F2N2O7S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID87083606
Molecular FormulaC28H22F2N2O7S2
Molecular Weight600.62 g/mol
Exact Mass600.08
IUPAC Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22F2N2O7S2/c1-15-27(38-19-7-2-17(3-8-19)26(34)35)40-28(31-15)32-25(33)24(39-23-13-6-18(29)14-22(23)30)16-4-9-20(10-5-16)41(36,37)21-11-12-21/h2-10,13-14,21,24H,11-12H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyVXDDJMBTMVHVGI-UHFFFAOYSA-N
XLogP5.92
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173
methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 56592787
[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
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
2-(2,4-difluorophenoxy)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 87572242
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid (CID 87083606) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid is Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is VXDDJMBTMVHVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O7S2/c1-15-27(38-19-7-2-17(3-8-19)26(34)35)40-28(31-15)32-25(33)24(39-23-13-6-18(29)14-22(23)30)16-4-9-20(10-5-16)41(36,37)21-11-12-21/h2-10,13-14,21,24H,11-12H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid?
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 600.62 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 87083606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).