2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid

C22H20N4O5S2 — CID 18376113

IUPAC2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C22H20N4O5S2/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26/h1-13H,14-16H2,(H,27,28)
InChIKeyIJIHQSZXMMSSQD-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.18
Rot. Bonds10

About 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 18376113) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid
PubChem CID18376113
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C22H20N4O5S2/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26/h1-13H,14-16H2,(H,27,28)
InChIKeyIJIHQSZXMMSSQD-UHFFFAOYSA-N
XLogP3.18
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid (CID 18376113) is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1.
What is the InChIKey of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is IJIHQSZXMMSSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26/h1-13H,14-16H2,(H,27,28).
What are the key properties of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 484.56 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).