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

C13H12FNO3S — CID 106926186

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESCc1nc(SCc2ccc(F)cc2C(=O)O)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-10(14)5-11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyVKIXODRMTLAKDC-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.42
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid (PubChem CID 106926186) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
PubChem CID106926186
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESCc1nc(SCc2ccc(F)cc2C(=O)O)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-10(14)5-11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyVKIXODRMTLAKDC-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

[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-[[5-(4-Fluorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 53947423
5-(4-Fluorophenyl)-2-Methylsulfanyl-Oxazole-4-Carboxylic Acid Methyl Ester
CID 54070194
2-[[4-(4-Fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 54109961
2-[[4-(4-Fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54117675
2-[[5-(4-Fluorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54336901

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid (CID 106926186) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid is Cc1nc(SCc2ccc(F)cc2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The InChIKey is VKIXODRMTLAKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-10(14)5-11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 106926186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).