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

C26H21N5O4S2 — CID 121457625

IUPAC2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)cc1-c1ccncc1
InChIInChI=1S/C26H21N5O4S2/c1-16-2-5-19(13-22(16)18-8-10-28-11-9-18)24-20(12-17-3-6-21(7-4-17)37(27,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,27,34,35)
InChIKeyYTZYCEDPIKPJNU-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.30
Rot. Bonds7

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

2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457625) has the molecular formula C26H21N5O4S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457625
Molecular FormulaC26H21N5O4S2
Molecular Weight531.62 g/mol
Exact Mass531.10
IUPAC Name2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)cc1-c1ccncc1
InChIInChI=1S/C26H21N5O4S2/c1-16-2-5-19(13-22(16)18-8-10-28-11-9-18)24-20(12-17-3-6-21(7-4-17)37(27,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,27,34,35)
InChIKeyYTZYCEDPIKPJNU-UHFFFAOYSA-N
XLogP4.30
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457625) is 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)cc1-c1ccncc1.
What is the InChIKey of 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YTZYCEDPIKPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S2/c1-16-2-5-19(13-22(16)18-8-10-28-11-9-18)24-20(12-17-3-6-21(7-4-17)37(27,34)35)14-31(30-24)26-29-23(15-36-26)25(32)33/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,27,34,35).
What are the key properties of 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 531.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-3-pyridin-4-ylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).