2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid

C13H13NO4S2 — CID 4269847

IUPAC2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2csc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H13NO4S2/c1-2-20(17,18)10-5-3-9(4-6-10)11-8-19-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyLWCRSQXZINCXHD-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds5

About 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid

2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 4269847) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID4269847
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2csc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H13NO4S2/c1-2-20(17,18)10-5-3-9(4-6-10)11-8-19-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyLWCRSQXZINCXHD-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4264597
sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
CID 50987266
2-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4566516
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 41145879
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
2-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 43120376
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
CID 58287658
3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
CID 157094162
CID 131842856
CID 131842856
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 3962693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid (CID 4269847) is 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid is CCS(=O)(=O)c1ccc(-c2csc(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is LWCRSQXZINCXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-2-20(17,18)10-5-3-9(4-6-10)11-8-19-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 4269847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).