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

C20H14F2N4O5S2 — CID 121457603

IUPAC2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,25H,7H2,(H,28,29)(H2,23,30,31)
InChIKeyXHNLVCSWJFTQDA-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.50
Rot. Bonds6

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

2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457603) has the molecular formula C20H14F2N4O5S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457603
Molecular FormulaC20H14F2N4O5S2
Molecular Weight492.49 g/mol
Exact Mass492.04
IUPAC Name2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,25H,7H2,(H,28,29)(H2,23,30,31)
InChIKeyXHNLVCSWJFTQDA-UHFFFAOYSA-N
XLogP2.50
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121457603) is 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHNLVCSWJFTQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,25H,7H2,(H,28,29)(H2,23,30,31).
What are the key properties of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).