2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid

C13H13NO4S2 — CID 43440371

IUPAC2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C13H13NO4S2/c1-9-14-11(7-19-9)8-20(17,18)12-4-2-10(3-5-12)6-13(15)16/h2-5,7H,6,8H2,1H3,(H,15,16)
InChIKeyAOKPQKULPWRLLS-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid

2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid (PubChem CID 43440371) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
PubChem CID43440371
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C13H13NO4S2/c1-9-14-11(7-19-9)8-20(17,18)12-4-2-10(3-5-12)6-13(15)16/h2-5,7H,6,8H2,1H3,(H,15,16)
InChIKeyAOKPQKULPWRLLS-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(4-ethoxyphenyl)sulfonylmethyl]-2-methyl-1,3-thiazole
CID 47822854
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
2-[4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]phenyl]acetic acid
CID 61043593
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418
2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 58181248
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]acetamide
CID 3243012
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
2-(4-sulfophenyl)acetic acid
CID 5205069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid (CID 43440371) is 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid is Cc1nc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)cs1.
What is the InChIKey of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The InChIKey is AOKPQKULPWRLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-14-11(7-19-9)8-20(17,18)12-4-2-10(3-5-12)6-13(15)16/h2-5,7H,6,8H2,1H3,(H,15,16).
What are the key properties of 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid?
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 43440371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).