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

C25H19N5O4S2 — CID 121457585

IUPAC2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C25H19N5O4S2/c26-36(33,34)21-8-6-16(7-9-21)11-20-14-30(25-28-22(15-35-25)24(31)32)29-23(20)18-4-1-3-17(12-18)19-5-2-10-27-13-19/h1-10,12-15H,11H2,(H,31,32)(H2,26,33,34)
InChIKeyLYSPPIZSCNTKBR-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.99
Rot. Bonds7

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

2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457585) has the molecular formula C25H19N5O4S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457585
Molecular FormulaC25H19N5O4S2
Molecular Weight517.59 g/mol
Exact Mass517.09
IUPAC Name2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C25H19N5O4S2/c26-36(33,34)21-8-6-16(7-9-21)11-20-14-30(25-28-22(15-35-25)24(31)32)29-23(20)18-4-1-3-17(12-18)19-5-2-10-27-13-19/h1-10,12-15H,11H2,(H,31,32)(H2,26,33,34)
InChIKeyLYSPPIZSCNTKBR-UHFFFAOYSA-N
XLogP3.99
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457585) is 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-pyridin-3-ylphenyl)-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-c2cccc(-c3cccnc3)c2)cc1.
What is the InChIKey of 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LYSPPIZSCNTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S2/c26-36(33,34)21-8-6-16(7-9-21)11-20-14-30(25-28-22(15-35-25)24(31)32)29-23(20)18-4-1-3-17(12-18)19-5-2-10-27-13-19/h1-10,12-15H,11H2,(H,31,32)(H2,26,33,34).
What are the key properties of 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-pyridin-3-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).