2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid

C12H11NO3S — CID 64928941

IUPAC2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2ccno2)cc1
InChIInChI=1S/C12H11NO3S/c14-12(15)7-9-1-3-11(4-2-9)17-8-10-5-6-13-16-10/h1-6H,7-8H2,(H,14,15)
InChIKeySNJKFSZKUJAMOI-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid

2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid (PubChem CID 64928941) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid
PubChem CID64928941
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2ccno2)cc1
InChIInChI=1S/C12H11NO3S/c14-12(15)7-9-1-3-11(4-2-9)17-8-10-5-6-13-16-10/h1-6H,7-8H2,(H,14,15)
InChIKeySNJKFSZKUJAMOI-UHFFFAOYSA-N
XLogP2.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azane;2-(1,2-oxazol-5-yl)acetic acid;platinum(2+);dichloride
CID 46843401
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
CID 64928160
2-[4-[(5-ethylthiophen-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64926971
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
CID 64929349
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564
2-[4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929348
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid (CID 64928941) is 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid is O=C(O)Cc1ccc(SCc2ccno2)cc1.
What is the InChIKey of 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid?
The InChIKey is SNJKFSZKUJAMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12(15)7-9-1-3-11(4-2-9)17-8-10-5-6-13-16-10/h1-6H,7-8H2,(H,14,15).
What are the key properties of 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid?
2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid has a molecular weight of 249.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 64928941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).