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

C13H12FNO3S — CID 106926175

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCc1nc(SCc2cc(C(=O)O)ccc2F)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-10-5-9(12(16)17)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyVOKDBHVDIOXHHK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.42
Rot. Bonds4

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 106926175) 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)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID106926175
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCc1nc(SCc2cc(C(=O)O)ccc2F)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-10-5-9(12(16)17)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyVOKDBHVDIOXHHK-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

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Related Compounds

({[2-(3-Fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetic acid
CID 20967145
2-({[2-(2-Fluorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetic acid
CID 20967143
[5-(4-Fluoro-phenyl)-2-methylsulfanyl-oxazol-4-yl]-methanol
CID 18700449
5-(4-Fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
CID 18700464
3-[[4,5-Bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408368
2-[[4,5-Bis(2-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408519
2-[[4,5-Bis(3-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408863
2-[[4,5-Bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 21409086
2-[[4,5-Bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409119
2-[[4-(4-Fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 53854517
2-[[4-(2-Fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 53863804
2-[[5-(2-Fluorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 53889611

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid (CID 106926175) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid is Cc1nc(SCc2cc(C(=O)O)ccc2F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is VOKDBHVDIOXHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-10-5-9(12(16)17)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-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)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 106926175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).