2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid

C16H19NO4S2 — CID 58181248

IUPAC2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
SMILESCCS(=O)(=O)Cc1nc(CCc2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C16H19NO4S2/c1-2-23(20,21)11-15-17-14(10-22-15)8-7-12-3-5-13(6-4-12)9-16(18)19/h3-6,10H,2,7-9,11H2,1H3,(H,18,19)
InChIKeyANAOUZPMPLXMOG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.49
Rot. Bonds8

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

2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid (PubChem CID 58181248) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
PubChem CID58181248
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
SMILESCCS(=O)(=O)Cc1nc(CCc2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C16H19NO4S2/c1-2-23(20,21)11-15-17-14(10-22-15)8-7-12-3-5-13(6-4-12)9-16(18)19/h3-6,10H,2,7-9,11H2,1H3,(H,18,19)
InChIKeyANAOUZPMPLXMOG-UHFFFAOYSA-N
XLogP2.49
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetohydrazide
CID 58181353
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440371
N-[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]-1,3-thiazol-2-yl]methanesulfonamide;hydrochloride
CID 87242893
N-[4-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 44538377
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
CID 130435053
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-(ethylsulfonylmethyl)-1,3-thiazol-4-amine
CID 117187031
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
2-[4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]phenyl]acetic acid
CID 61043593
N-hydroxy-3-[2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]propanamide
CID 148951442

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid (CID 58181248) is 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid is CCS(=O)(=O)Cc1nc(CCc2ccc(CC(=O)O)cc2)cs1.
What is the InChIKey of 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is ANAOUZPMPLXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-2-23(20,21)11-15-17-14(10-22-15)8-7-12-3-5-13(6-4-12)9-16(18)19/h3-6,10H,2,7-9,11H2,1H3,(H,18,19).
What are the key properties of 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid?
2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 353.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(ethylsulfonylmethyl)-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 58181248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).