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

C13H12FNO3S — CID 107881447

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1nc(SCc2ccc(F)c(C(=O)O)c2)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-11(14)10(5-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQCOGZSXDRBWHMX-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.42
Rot. Bonds4

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

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 107881447) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID107881447
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1nc(SCc2ccc(F)c(C(=O)O)c2)oc1C
InChIInChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-11(14)10(5-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQCOGZSXDRBWHMX-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (CID 107881447) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is Cc1nc(SCc2ccc(F)c(C(=O)O)c2)oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is QCOGZSXDRBWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-7-8(2)18-13(15-7)19-6-9-3-4-11(14)10(5-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-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 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).