3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid

C12H10FNO3S — CID 106926164

IUPAC3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1coc(SCc2cc(F)cc(C(=O)O)c2)n1
InChIInChI=1S/C12H10FNO3S/c1-7-5-17-12(14-7)18-6-8-2-9(11(15)16)4-10(13)3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAGXKQAGOUSEPHZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.11
Rot. Bonds4

About 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid

3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 106926164) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID106926164
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1coc(SCc2cc(F)cc(C(=O)O)c2)n1
InChIInChI=1S/C12H10FNO3S/c1-7-5-17-12(14-7)18-6-8-2-9(11(15)16)4-10(13)3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAGXKQAGOUSEPHZ-UHFFFAOYSA-N
XLogP3.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520225
Methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
1-(4-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520252
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-[(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-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921242

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid (CID 106926164) is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid is Cc1coc(SCc2cc(F)cc(C(=O)O)c2)n1.
What is the InChIKey of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is AGXKQAGOUSEPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-7-5-17-12(14-7)18-6-8-2-9(11(15)16)4-10(13)3-8/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid?
3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106926164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).