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

C13H11NO3S — CID 117407262

IUPAC5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C3CSC3)c2)on1
InChIInChI=1S/C13H11NO3S/c15-13(16)11-5-12(17-14-11)9-3-1-2-8(4-9)10-6-18-7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeySGTLJPBLVXEGEX-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.87
Rot. Bonds3

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

5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117407262) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117407262
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C3CSC3)c2)on1
InChIInChI=1S/C13H11NO3S/c15-13(16)11-5-12(17-14-11)9-3-1-2-8(4-9)10-6-18-7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeySGTLJPBLVXEGEX-UHFFFAOYSA-N
XLogP2.87
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393454
5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430489
5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
CID 45267805
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(1-benzofuran-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117329817
N-methyl-3-[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]benzamide
CID 146230148
5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679
3-[3-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461860
5-[3-(2-oxo-1H-imidazol-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430548

Frequently Asked Questions

What is the IUPAC name of 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117407262) is 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc(C3CSC3)c2)on1.
What is the InChIKey of 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SGTLJPBLVXEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-13(16)11-5-12(17-14-11)9-3-1-2-8(4-9)10-6-18-7-10/h1-5,10H,6-7H2,(H,15,16).
What are the key properties of 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117407262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).