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

C7H9NO4S2 — CID 82191039

IUPAC2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCS(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-2-14(11,12)4-6-8-3-5(13-6)7(9)10/h3H,2,4H2,1H3,(H,9,10)
InChIKeyKGVIJZZGHKRHFN-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.78
Rot. Bonds4

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

2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82191039) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82191039
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCS(=O)(=O)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-2-14(11,12)4-6-8-3-5(13-6)7(9)10/h3H,2,4H2,1H3,(H,9,10)
InChIKeyKGVIJZZGHKRHFN-UHFFFAOYSA-N
XLogP0.78
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (CID 82191039) is 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is CCS(=O)(=O)Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGVIJZZGHKRHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-2-14(11,12)4-6-8-3-5(13-6)7(9)10/h3H,2,4H2,1H3,(H,9,10).
What are the key properties of 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82191039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).