5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

C16H13NO3S — CID 28547704

IUPAC5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2oc(-c3cccs3)nc2C(=O)O)cc1C
InChIInChI=1S/C16H13NO3S/c1-9-5-6-11(8-10(9)2)14-13(16(18)19)17-15(20-14)12-4-3-7-21-12/h3-8H,1-2H3,(H,18,19)
InChIKeyJYFPWTHBOURGEN-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.39
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (PubChem CID 28547704) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
PubChem CID28547704
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2oc(-c3cccs3)nc2C(=O)O)cc1C
InChIInChI=1S/C16H13NO3S/c1-9-5-6-11(8-10(9)2)14-13(16(18)19)17-15(20-14)12-4-3-7-21-12/h3-8H,1-2H3,(H,18,19)
InChIKeyJYFPWTHBOURGEN-UHFFFAOYSA-N
XLogP4.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dichlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 29271509
5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 81290019
5-(3,4-dimethylphenyl)-2-methyl-1,3-oxazole-4-carboxylic acid
CID 67232459
5-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 66128674
5-(2-chloro-3-fluorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 81454327
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 104517925
5-(3,4-dimethoxyphenyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11370771
5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 172898399
1-(3,4-dimethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38924205
5-(3-chlorothiophen-2-yl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 80644367
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (CID 28547704) is 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is Cc1ccc(-c2oc(-c3cccs3)nc2C(=O)O)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The InChIKey is JYFPWTHBOURGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-9-5-6-11(8-10(9)2)14-13(16(18)19)17-15(20-14)12-4-3-7-21-12/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 28547704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).