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

C26H20N4O5S2 — CID 121461729

IUPAC2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C26H20N4O5S2/c27-37(34,35)20-11-9-16(10-12-20)13-21-23(19-8-4-7-18(14-19)17-5-2-1-3-6-17)29-30(24(21)31)26-28-22(15-36-26)25(32)33/h1-12,14-15,29H,13H2,(H,32,33)(H2,27,34,35)
InChIKeyZSPXNKBPJBTCLN-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.89
Rot. Bonds7

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

2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461729) has the molecular formula C26H20N4O5S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461729
Molecular FormulaC26H20N4O5S2
Molecular Weight532.60 g/mol
Exact Mass532.09
IUPAC Name2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1
InChIInChI=1S/C26H20N4O5S2/c27-37(34,35)20-11-9-16(10-12-20)13-21-23(19-8-4-7-18(14-19)17-5-2-1-3-6-17)29-30(24(21)31)26-28-22(15-36-26)25(32)33/h1-12,14-15,29H,13H2,(H,32,33)(H2,27,34,35)
InChIKeyZSPXNKBPJBTCLN-UHFFFAOYSA-N
XLogP3.89
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121461729) is 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)cc1.
What is the InChIKey of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZSPXNKBPJBTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S2/c27-37(34,35)20-11-9-16(10-12-20)13-21-23(19-8-4-7-18(14-19)17-5-2-1-3-6-17)29-30(24(21)31)26-28-22(15-36-26)25(32)33/h1-12,14-15,29H,13H2,(H,32,33)(H2,27,34,35).
What are the key properties of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).