4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid

C6H7NO4S2 — CID 61023178

IUPAC4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C6H7NO4S2/c1-13(10,11)3-4-2-12-5(7-4)6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKeyJOJGMXCXCJYJPR-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.39
Rot. Bonds3

About 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid

4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 61023178) has the molecular formula C6H7NO4S2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID61023178
Molecular FormulaC6H7NO4S2
Molecular Weight221.26 g/mol
Exact Mass220.98
IUPAC Name4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C6H7NO4S2/c1-13(10,11)3-4-2-12-5(7-4)6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKeyJOJGMXCXCJYJPR-UHFFFAOYSA-N
XLogP0.39
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid (CID 61023178) is 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid is CS(=O)(=O)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is JOJGMXCXCJYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S2/c1-13(10,11)3-4-2-12-5(7-4)6(8)9/h2H,3H2,1H3,(H,8,9).
What are the key properties of 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 61023178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).