2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid

C8H11NO4S2 — CID 82191045

IUPAC2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-7-9-3-6(14-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyGVKNMCAEOXMLDG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.16
Rot. Bonds4

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

2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82191045) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82191045
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Name2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-7-9-3-6(14-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyGVKNMCAEOXMLDG-UHFFFAOYSA-N
XLogP1.16
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tizoprolic Acid
CID 65773
5-Thiazolecarboxylic acid, 2-methyl-
CID 98845
5-Thiazolecarboxylic acid, 2-ethyl-
CID 207755
Thiazole-5-carboxylic acid
CID 84494
2-(Methylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 58688333
2-(1,1-Dimethylethyl)-5-thiazolecarboxylic acid
CID 19885529
2-Methoxy-1,3-thiazole-5-carboxylic acid
CID 16494897
2-(Propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 19786342
2-Methanesulfonyl-1,3-thiazole-5-carboxylic acid
CID 117190345
2-(2,2-Dimethylpropyl)-1,3-thiazole-5-carboxylic acid
CID 63889997
2-(Fluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885572
2-(Trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid
CID 91251375

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (CID 82191045) is 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is CC(C)S(=O)(=O)Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GVKNMCAEOXMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-7-9-3-6(14-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82191045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).