5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid

C13H11NO4S — CID 117444036

IUPAC5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(SC3COC3)cc2)on1
InChIInChI=1S/C13H11NO4S/c15-13(16)11-5-12(18-14-11)8-1-3-9(4-2-8)19-10-6-17-7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeyIDBMLKHRUBDWAX-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.53
Rot. Bonds4

About 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117444036) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117444036
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(SC3COC3)cc2)on1
InChIInChI=1S/C13H11NO4S/c15-13(16)11-5-12(18-14-11)8-1-3-9(4-2-8)19-10-6-17-7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeyIDBMLKHRUBDWAX-UHFFFAOYSA-N
XLogP2.53
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117475840
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-[4-(2-hydroxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111153
5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111196
5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117494066
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117364332
5-[4-(4-fluorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 131955030
5-(oxetan-3-yl)-1,2-oxazole-3-carboxylic acid
CID 146220605
5-[4-(4-methylpyrazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117426069
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117444036) is 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(SC3COC3)cc2)on1.
What is the InChIKey of 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is IDBMLKHRUBDWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-13(16)11-5-12(18-14-11)8-1-3-9(4-2-8)19-10-6-17-7-10/h1-5,10H,6-7H2,(H,15,16).
What are the key properties of 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117444036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).