3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

C11H8FNO3S — CID 106926072

IUPAC3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(10(14)15)4-8(9)12/h2-5H,1H3,(H,14,15)
InChIKeyMVSHGQNNHTZFKG-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.97
Rot. Bonds3

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

3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106926072) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106926072
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(10(14)15)4-8(9)12/h2-5H,1H3,(H,14,15)
InChIKeyMVSHGQNNHTZFKG-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

acs.jmedchem.1c00409_ST.250
CID 145962018
Methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
3-[(4-Ethoxycarbonyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 104112783
5-[(4-Ethoxycarbonyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 104112788
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 106920815
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106920856
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106920928
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921063
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921125
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 106921126
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921176
2-Amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921185

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106926072) is 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1coc(Sc2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is MVSHGQNNHTZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(10(14)15)4-8(9)12/h2-5H,1H3,(H,14,15).
What are the key properties of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106926072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).