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

C18H13F2NO3S — CID 21409119

IUPAC2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C18H13F2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyLTKCZPQCYAHMMN-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.85
Rot. Bonds5

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

2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21409119) has the molecular formula C18H13F2NO3S and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID21409119
Molecular FormulaC18H13F2NO3S
Molecular Weight361.37 g/mol
Exact Mass361.06
IUPAC Name2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C18H13F2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyLTKCZPQCYAHMMN-UHFFFAOYSA-N
XLogP4.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 21409119) is 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is LTKCZPQCYAHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23).
What are the key properties of 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21409119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).