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

C26H19FN4O5S2 — CID 121461708

IUPAC2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C26H19FN4O5S2/c27-21-7-2-1-6-19(21)16-4-3-5-17(13-16)23-20(12-15-8-10-18(11-9-15)38(28,35)36)24(32)31(30-23)26-29-22(14-37-26)25(33)34/h1-11,13-14,30H,12H2,(H,33,34)(H2,28,35,36)
InChIKeyKMBRYXBFCQRJIT-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.03
Rot. Bonds7

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

2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461708) has the molecular formula C26H19FN4O5S2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461708
Molecular FormulaC26H19FN4O5S2
Molecular Weight550.59 g/mol
Exact Mass550.08
IUPAC Name2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C26H19FN4O5S2/c27-21-7-2-1-6-19(21)16-4-3-5-17(13-16)23-20(12-15-8-10-18(11-9-15)38(28,35)36)24(32)31(30-23)26-29-22(14-37-26)25(33)34/h1-11,13-14,30H,12H2,(H,33,34)(H2,28,35,36)
InChIKeyKMBRYXBFCQRJIT-UHFFFAOYSA-N
XLogP4.03
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121461708) is 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1.
What is the InChIKey of 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KMBRYXBFCQRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O5S2/c27-21-7-2-1-6-19(21)16-4-3-5-17(13-16)23-20(12-15-8-10-18(11-9-15)38(28,35)36)24(32)31(30-23)26-29-22(14-37-26)25(33)34/h1-11,13-14,30H,12H2,(H,33,34)(H2,28,35,36).
What are the key properties of 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).