4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid

C13H13NO4S2 — CID 115979073

IUPAC4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cncs1
InChIInChI=1S/C13H13NO4S2/c1-2-9-3-4-10(13(15)16)5-12(9)20(17,18)7-11-6-14-8-19-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyIVGGBPSWRCTWLJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.38
Rot. Bonds5

About 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid

4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (PubChem CID 115979073) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
PubChem CID115979073
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cncs1
InChIInChI=1S/C13H13NO4S2/c1-2-9-3-4-10(13(15)16)5-12(9)20(17,18)7-11-6-14-8-19-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyIVGGBPSWRCTWLJ-UHFFFAOYSA-N
XLogP2.38
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979068
4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 112640645
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
CID 110717619
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (CID 115979073) is 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cncs1.
What is the InChIKey of 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The InChIKey is IVGGBPSWRCTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-2-9-3-4-10(13(15)16)5-12(9)20(17,18)7-11-6-14-8-19-11/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 115979073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).