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

C26H20N4O5S2 — CID 121457609

IUPAC2-[3-(3-phenoxyphenyl)-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(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H20N4O5S2/c27-37(33,34)22-11-9-17(10-12-22)13-19-15-30(26-28-23(16-36-26)25(31)32)29-24(19)18-5-4-8-21(14-18)35-20-6-2-1-3-7-20/h1-12,14-16H,13H2,(H,31,32)(H2,27,33,34)
InChIKeyNHTYHPQFCZOQIM-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.72
Rot. Bonds8

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

2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457609) has the molecular formula C26H20N4O5S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457609
Molecular FormulaC26H20N4O5S2
Molecular Weight532.60 g/mol
Exact Mass532.09
IUPAC Name2-[3-(3-phenoxyphenyl)-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(Oc3ccccc3)c2)cc1
InChIInChI=1S/C26H20N4O5S2/c27-37(33,34)22-11-9-17(10-12-22)13-19-15-30(26-28-23(16-36-26)25(31)32)29-24(19)18-5-4-8-21(14-18)35-20-6-2-1-3-7-20/h1-12,14-16H,13H2,(H,31,32)(H2,27,33,34)
InChIKeyNHTYHPQFCZOQIM-UHFFFAOYSA-N
XLogP4.72
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457609) is 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-phenoxyphenyl)-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(Oc3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NHTYHPQFCZOQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S2/c27-37(33,34)22-11-9-17(10-12-22)13-19-15-30(26-28-23(16-36-26)25(31)32)29-24(19)18-5-4-8-21(14-18)35-20-6-2-1-3-7-20/h1-12,14-16H,13H2,(H,31,32)(H2,27,33,34).
What are the key properties of 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).