2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid

C8H11NO4S2 — CID 82191051

IUPAC2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCS(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO4S2/c1-2-3-15(12,13)5-7-9-4-6(14-7)8(10)11/h4H,2-3,5H2,1H3,(H,10,11)
InChIKeyVSKTYAQPAFYQBH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.17
Rot. Bonds5

About 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid

2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82191051) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82191051
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Name2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCS(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO4S2/c1-2-3-15(12,13)5-7-9-4-6(14-7)8(10)11/h4H,2-3,5H2,1H3,(H,10,11)
InChIKeyVSKTYAQPAFYQBH-UHFFFAOYSA-N
XLogP1.17
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (CID 82191051) is 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is CCCS(=O)(=O)Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VSKTYAQPAFYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-2-3-15(12,13)5-7-9-4-6(14-7)8(10)11/h4H,2-3,5H2,1H3,(H,10,11).
What are the key properties of 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82191051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).