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

C26H19FN4O4S2 — CID 121457876

IUPAC2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H19FN4O4S2/c27-22-11-8-18(13-21(22)17-4-2-1-3-5-17)24-19(12-16-6-9-20(10-7-16)37(28,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h1-11,13-15H,12H2,(H,32,33)(H2,28,34,35)
InChIKeyRXYBJYHSWNOCOK-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.74
Rot. Bonds7

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

2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457876) has the molecular formula C26H19FN4O4S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457876
Molecular FormulaC26H19FN4O4S2
Molecular Weight534.59 g/mol
Exact Mass534.08
IUPAC Name2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H19FN4O4S2/c27-22-11-8-18(13-21(22)17-4-2-1-3-5-17)24-19(12-16-6-9-20(10-7-16)37(28,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h1-11,13-15H,12H2,(H,32,33)(H2,28,34,35)
InChIKeyRXYBJYHSWNOCOK-UHFFFAOYSA-N
XLogP4.74
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457876) is 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluoro-3-phenylphenyl)-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-c2ccc(F)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RXYBJYHSWNOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S2/c27-22-11-8-18(13-21(22)17-4-2-1-3-5-17)24-19(12-16-6-9-20(10-7-16)37(28,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h1-11,13-15H,12H2,(H,32,33)(H2,28,34,35).
What are the key properties of 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).