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

C15H14N4O5S2 — CID 121461782

IUPAC2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1[nH]n(-c2nc(C(=O)O)cs2)c(=O)c1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14N4O5S2/c1-8-11(6-9-2-4-10(5-3-9)26(16,23)24)13(20)19(18-8)15-17-12(7-25-15)14(21)22/h2-5,7,18H,6H2,1H3,(H,21,22)(H2,16,23,24)
InChIKeyCJZRQBWLIUWSAH-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.87
Rot. Bonds5

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

2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461782) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461782
Molecular FormulaC15H14N4O5S2
Molecular Weight394.43 g/mol
Exact Mass394.04
IUPAC Name2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1[nH]n(-c2nc(C(=O)O)cs2)c(=O)c1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14N4O5S2/c1-8-11(6-9-2-4-10(5-3-9)26(16,23)24)13(20)19(18-8)15-17-12(7-25-15)14(21)22/h2-5,7,18H,6H2,1H3,(H,21,22)(H2,16,23,24)
InChIKeyCJZRQBWLIUWSAH-UHFFFAOYSA-N
XLogP0.87
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121461782) is 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is Cc1[nH]n(-c2nc(C(=O)O)cs2)c(=O)c1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJZRQBWLIUWSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c1-8-11(6-9-2-4-10(5-3-9)26(16,23)24)13(20)19(18-8)15-17-12(7-25-15)14(21)22/h2-5,7,18H,6H2,1H3,(H,21,22)(H2,16,23,24).
What are the key properties of 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).