2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C26H21N5O5S2 — CID 121457587

IUPAC2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(OCc3cccnc3)c2)cc1
InChIInChI=1S/C26H21N5O5S2/c27-38(34,35)22-8-6-17(7-9-22)11-20-14-31(26-29-23(16-37-26)25(32)33)30-24(20)19-4-1-5-21(12-19)36-15-18-3-2-10-28-13-18/h1-10,12-14,16H,11,15H2,(H,32,33)(H2,27,34,35)
InChIKeyKJJPRTJZDLYJSX-UHFFFAOYSA-N
MW547.62 g/mol
LogP3.91
Rot. Bonds9

About 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457587) has the molecular formula C26H21N5O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457587
Molecular FormulaC26H21N5O5S2
Molecular Weight547.62 g/mol
Exact Mass547.10
IUPAC Name2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(OCc3cccnc3)c2)cc1
InChIInChI=1S/C26H21N5O5S2/c27-38(34,35)22-8-6-17(7-9-22)11-20-14-31(26-29-23(16-37-26)25(32)33)30-24(20)19-4-1-5-21(12-19)36-15-18-3-2-10-28-13-18/h1-10,12-14,16H,11,15H2,(H,32,33)(H2,27,34,35)
InChIKeyKJJPRTJZDLYJSX-UHFFFAOYSA-N
XLogP3.91
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457587) is 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(OCc3cccnc3)c2)cc1.
What is the InChIKey of 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KJJPRTJZDLYJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S2/c27-38(34,35)22-8-6-17(7-9-22)11-20-14-31(26-29-23(16-37-26)25(32)33)30-24(20)19-4-1-5-21(12-19)36-15-18-3-2-10-28-13-18/h1-10,12-14,16H,11,15H2,(H,32,33)(H2,27,34,35).
What are the key properties of 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 547.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(pyridin-3-ylmethoxy)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).