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

C18H13F2NO3S — CID 21408368

IUPAC3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)16-17(12-3-7-14(20)8-4-12)24-18(21-16)25-10-9-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyZAJIFQHIYCHNCV-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.85
Rot. Bonds6

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

3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21408368) has the molecular formula C18H13F2NO3S and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID21408368
Molecular FormulaC18H13F2NO3S
Molecular Weight361.37 g/mol
Exact Mass361.06
IUPAC Name3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)16-17(12-3-7-14(20)8-4-12)24-18(21-16)25-10-9-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyZAJIFQHIYCHNCV-UHFFFAOYSA-N
XLogP4.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 21408368) is 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is ZAJIFQHIYCHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3S/c19-13-5-1-11(2-6-13)16-17(12-3-7-14(20)8-4-12)24-18(21-16)25-10-9-15(22)23/h1-8H,9-10H2,(H,22,23).
What are the key properties of 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 361.37 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21408368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).