2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

C18H14FNO3S — CID 54117675

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C18H14FNO3S/c1-11(17(21)22)24-18-20-15(12-7-9-14(19)10-8-12)16(23-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)
InChIKeyNLMGCAIBPZKXPX-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.71
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid

2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 54117675) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID54117675
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C18H14FNO3S/c1-11(17(21)22)24-18-20-15(12-7-9-14(19)10-8-12)16(23-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)
InChIKeyNLMGCAIBPZKXPX-UHFFFAOYSA-N
XLogP4.71
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 54117675) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccc(F)cc2)c(-c2ccccc2)o1)C(=O)O.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is NLMGCAIBPZKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-11(17(21)22)24-18-20-15(12-7-9-14(19)10-8-12)16(23-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 54117675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).