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

C20H16N4O4S2 — CID 121457701

IUPAC2-[3-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-c2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S2/c21-30(27,28)16-8-6-13(7-9-16)10-15-11-24(20-22-17(12-29-20)19(25)26)23-18(15)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,25,26)(H2,21,27,28)
InChIKeyAZYWTTVLMDDTLU-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.93
Rot. Bonds6

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

2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457701) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457701
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC Name2-[3-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-c2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S2/c21-30(27,28)16-8-6-13(7-9-16)10-15-11-24(20-22-17(12-29-20)19(25)26)23-18(15)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,25,26)(H2,21,27,28)
InChIKeyAZYWTTVLMDDTLU-UHFFFAOYSA-N
XLogP2.93
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457701) is 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-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-c2ccccc2)cc1.
What is the InChIKey of 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AZYWTTVLMDDTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c21-30(27,28)16-8-6-13(7-9-16)10-15-11-24(20-22-17(12-29-20)19(25)26)23-18(15)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,25,26)(H2,21,27,28).
What are the key properties of 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 440.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).