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

C26H18F2N4O4S2 — CID 121457607

IUPAC2-[3-[4-fluoro-3-(3-fluorophenyl)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-c2ccc(F)c(-c3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H18F2N4O4S2/c27-19-3-1-2-16(11-19)21-12-17(6-9-22(21)28)24-18(10-15-4-7-20(8-5-15)38(29,35)36)13-32(31-24)26-30-23(14-37-26)25(33)34/h1-9,11-14H,10H2,(H,33,34)(H2,29,35,36)
InChIKeyPECGYCWGBSXFJG-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.88
Rot. Bonds7

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

2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457607) has the molecular formula C26H18F2N4O4S2 and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457607
Molecular FormulaC26H18F2N4O4S2
Molecular Weight552.58 g/mol
Exact Mass552.07
IUPAC Name2-[3-[4-fluoro-3-(3-fluorophenyl)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-c2ccc(F)c(-c3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H18F2N4O4S2/c27-19-3-1-2-16(11-19)21-12-17(6-9-22(21)28)24-18(10-15-4-7-20(8-5-15)38(29,35)36)13-32(31-24)26-30-23(14-37-26)25(33)34/h1-9,11-14H,10H2,(H,33,34)(H2,29,35,36)
InChIKeyPECGYCWGBSXFJG-UHFFFAOYSA-N
XLogP4.88
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.88
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-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457607) is 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-fluoro-3-(3-fluorophenyl)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-c2ccc(F)c(-c3cccc(F)c3)c2)cc1.
What is the InChIKey of 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PECGYCWGBSXFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4S2/c27-19-3-1-2-16(11-19)21-12-17(6-9-22(21)28)24-18(10-15-4-7-20(8-5-15)38(29,35)36)13-32(31-24)26-30-23(14-37-26)25(33)34/h1-9,11-14H,10H2,(H,33,34)(H2,29,35,36).
What are the key properties of 2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 552.58 g/mol, XLogP of 4.88, 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-(3-fluorophenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).