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

C11H7F2NO3S — CID 106921125

IUPAC3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2c(F)cc(C(=O)O)cc2F)n1
InChIInChI=1S/C11H7F2NO3S/c1-5-4-17-11(14-5)18-9-7(12)2-6(10(15)16)3-8(9)13/h2-4H,1H3,(H,15,16)
InChIKeyJKXRRAHRGPSYCV-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.11
Rot. Bonds3

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

3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106921125) has the molecular formula C11H7F2NO3S and a molecular weight of 271.24 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106921125
Molecular FormulaC11H7F2NO3S
Molecular Weight271.24 g/mol
Exact Mass271.01
IUPAC Name3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2c(F)cc(C(=O)O)cc2F)n1
InChIInChI=1S/C11H7F2NO3S/c1-5-4-17-11(14-5)18-9-7(12)2-6(10(15)16)3-8(9)13/h2-4H,1H3,(H,15,16)
InChIKeyJKXRRAHRGPSYCV-UHFFFAOYSA-N
XLogP3.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106920856
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921063
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]-5-(trifluoromethyl)benzoic acid
CID 106921193
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921242
5-Amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921610
1-[3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923022

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106921125) is 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1coc(Sc2c(F)cc(C(=O)O)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is JKXRRAHRGPSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3S/c1-5-4-17-11(14-5)18-9-7(12)2-6(10(15)16)3-8(9)13/h2-4H,1H3,(H,15,16).
What are the key properties of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 271.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106921125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).