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

C19H16FNO3S — CID 54109961

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C19H16FNO3S/c1-2-15(18(22)23)25-19-21-16(12-8-10-14(20)11-9-12)17(24-19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,22,23)
InChIKeyNGKARYSTEWUIRT-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.10
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid (PubChem CID 54109961) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid
PubChem CID54109961
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C19H16FNO3S/c1-2-15(18(22)23)25-19-21-16(12-8-10-14(20)11-9-12)17(24-19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,22,23)
InChIKeyNGKARYSTEWUIRT-UHFFFAOYSA-N
XLogP5.10
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.10
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]butanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid (CID 54109961) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid is CCC(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]butanoic acid?
The InChIKey is NGKARYSTEWUIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3S/c1-2-15(18(22)23)25-19-21-16(12-8-10-14(20)11-9-12)17(24-19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
2-[[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 357.41 g/mol, XLogP of 5.10, 6 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]butanoic acid is sourced from PubChem (CID 54109961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).