3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid

C15H15NO3S — CID 117467511

IUPAC3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCSCC3)cc2)no1
InChIInChI=1S/C15H15NO3S/c17-15(18)14-9-13(16-19-14)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-4,9,11H,5-8H2,(H,17,18)
InChIKeyOELSAORGRVNNOW-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.65
Rot. Bonds3

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

3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117467511) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117467511
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCSCC3)cc2)no1
InChIInChI=1S/C15H15NO3S/c17-15(18)14-9-13(16-19-14)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-4,9,11H,5-8H2,(H,17,18)
InChIKeyOELSAORGRVNNOW-UHFFFAOYSA-N
XLogP3.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117467511) is 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C3CCSCC3)cc2)no1.
What is the InChIKey of 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is OELSAORGRVNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-15(18)14-9-13(16-19-14)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-4,9,11H,5-8H2,(H,17,18).
What are the key properties of 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117467511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).