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

C15H15NO4S — CID 117490657

IUPAC3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2OC2CCCSC2)no1
InChIInChI=1S/C15H15NO4S/c17-15(18)14-8-12(16-20-14)11-5-1-2-6-13(11)19-10-4-3-7-21-9-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18)
InChIKeyCYXMATYZCXYDMQ-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.31
Rot. Bonds4

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

3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117490657) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117490657
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2OC2CCCSC2)no1
InChIInChI=1S/C15H15NO4S/c17-15(18)14-8-12(16-20-14)11-5-1-2-6-13(11)19-10-4-3-7-21-9-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18)
InChIKeyCYXMATYZCXYDMQ-UHFFFAOYSA-N
XLogP3.31
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclopentyloxy-6-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117463524
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(4-cyclobutyloxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117401327
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511
3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467181
1,5-dithiocan-3-yl benzoate
CID 20737187
3-[2-(oxan-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117404865
3-[3-methoxy-4-(thian-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117491631
3-[2-(thian-3-yloxy)phenyl]propan-1-ol
CID 117384484
2-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 115005219

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117490657) is 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccccc2OC2CCCSC2)no1.
What is the InChIKey of 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is CYXMATYZCXYDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-15(18)14-8-12(16-20-14)11-5-1-2-6-13(11)19-10-4-3-7-21-9-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,18).
What are the key properties of 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117490657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).