5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid

C11H8FNO3S — CID 18700464

IUPAC5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C11H8FNO3S/c1-17-11-13-8(10(14)15)9(16-11)6-2-4-7(12)5-3-6/h2-5H,1H3,(H,14,15)
InChIKeyZJQPSQVWIAIBGU-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.90
Rot. Bonds3

About 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid

5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid (PubChem CID 18700464) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
PubChem CID18700464
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C11H8FNO3S/c1-17-11-13-8(10(14)15)9(16-11)6-2-4-7(12)5-3-6/h2-5H,1H3,(H,14,15)
InChIKeyZJQPSQVWIAIBGU-UHFFFAOYSA-N
XLogP2.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
5-Phenyl-1,3-oxazole-4-carboxylic acid
CID 2776299
Diphenyl-1,3-oxazole-4-carboxylic acid
CID 15307665
Ethyl 5-phenyl-1,3-oxazole-4-carboxylate
CID 2796947
5-(2-Fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 22714196
5-(4-Methylphenyl)-1,3-oxazole-4-carboxylic acid
CID 2739750
5-[3-(Trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 2739753
2-Phenyl-5-(trifluoromethyl)-oxazole-4-carboxylic acid
CID 2776438
5-Benzyl-4-oxazolecarboxylic acid
CID 15555621
2-Methyl-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 15630344
2-Phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 20116717
5-(4-Fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 52983870

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid (CID 18700464) is 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid is CSc1nc(C(=O)O)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZJQPSQVWIAIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c1-17-11-13-8(10(14)15)9(16-11)6-2-4-7(12)5-3-6/h2-5H,1H3,(H,14,15).
What are the key properties of 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid?
5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 18700464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).