3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

C12H11NO3S — CID 106926098

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1nc(Sc2cccc(C(=O)O)c2)oc1C
InChIInChI=1S/C12H11NO3S/c1-7-8(2)16-12(13-7)17-10-5-3-4-9(6-10)11(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyUJONPLVIHGFGHC-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.14
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106926098) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106926098
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1nc(Sc2cccc(C(=O)O)c2)oc1C
InChIInChI=1S/C12H11NO3S/c1-7-8(2)16-12(13-7)17-10-5-3-4-9(6-10)11(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyUJONPLVIHGFGHC-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 55640345
2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924162
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid
CID 106921253
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921620
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid
CID 81053887
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
CID 18327463
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-ethanethioylsulfanylbenzoic acid
CID 22103911
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106926098) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1nc(Sc2cccc(C(=O)O)c2)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is UJONPLVIHGFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-8(2)16-12(13-7)17-10-5-3-4-9(6-10)11(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 249.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106926098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).