2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

C19H14N4O6S2 — CID 121457583

IUPAC2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Oc2c(-c3ccccc3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C19H14N4O6S2/c20-31(27,28)13-8-6-12(7-9-13)29-16-15(11-4-2-1-3-5-11)22-23(17(16)24)19-21-14(10-30-19)18(25)26/h1-10,22H,(H,25,26)(H2,20,27,28)
InChIKeyKXBIEMGQAKTXGK-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.43
Rot. Bonds6

About 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457583) has the molecular formula C19H14N4O6S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457583
Molecular FormulaC19H14N4O6S2
Molecular Weight458.48 g/mol
Exact Mass458.04
IUPAC Name2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Oc2c(-c3ccccc3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C19H14N4O6S2/c20-31(27,28)13-8-6-12(7-9-13)29-16-15(11-4-2-1-3-5-11)22-23(17(16)24)19-21-14(10-30-19)18(25)26/h1-10,22H,(H,25,26)(H2,20,27,28)
InChIKeyKXBIEMGQAKTXGK-UHFFFAOYSA-N
XLogP2.43
TPSA157.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121457583) is 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Oc2c(-c3ccccc3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1.
What is the InChIKey of 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KXBIEMGQAKTXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6S2/c20-31(27,28)13-8-6-12(7-9-13)29-16-15(11-4-2-1-3-5-11)22-23(17(16)24)19-21-14(10-30-19)18(25)26/h1-10,22H,(H,25,26)(H2,20,27,28).
What are the key properties of 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 458.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-phenyl-4-(4-sulfamoylphenoxy)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).