3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid

C13H12FNO3S — CID 80557190

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid
SMILESCc1nc(CSc2cc(C(=O)O)ccc2F)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-12(15-7)6-19-11-5-9(13(16)17)3-4-10(11)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyPHOYUVGOOANQNZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.42
Rot. Bonds4

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid (PubChem CID 80557190) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid
PubChem CID80557190
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid
SMILESCc1nc(CSc2cc(C(=O)O)ccc2F)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-12(15-7)6-19-11-5-9(13(16)17)3-4-10(11)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyPHOYUVGOOANQNZ-UHFFFAOYSA-N
XLogP3.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid (CID 80557190) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid is Cc1nc(CSc2cc(C(=O)O)ccc2F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The InChIKey is PHOYUVGOOANQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-7-8(2)18-12(15-7)6-19-11-5-9(13(16)17)3-4-10(11)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.42, 4 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)methylsulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).