2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid

C17H14FNO3S — CID 23311289

IUPAC2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O
InChIInChI=1S/C17H14FNO3S/c1-2-15(17(20)21)23-10-7-8-12-14(9-10)22-19-16(12)11-5-3-4-6-13(11)18/h3-9,15H,2H2,1H3,(H,20,21)
InChIKeyPSLJDTIOHWCPAW-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.59
Rot. Bonds5

About 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid

2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid (PubChem CID 23311289) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid
PubChem CID23311289
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O
InChIInChI=1S/C17H14FNO3S/c1-2-15(17(20)21)23-10-7-8-12-14(9-10)22-19-16(12)11-5-3-4-6-13(11)18/h3-9,15H,2H2,1H3,(H,20,21)
InChIKeyPSLJDTIOHWCPAW-UHFFFAOYSA-N
XLogP4.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid (CID 23311289) is 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid is CCC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid?
The InChIKey is PSLJDTIOHWCPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-2-15(17(20)21)23-10-7-8-12-14(9-10)22-19-16(12)11-5-3-4-6-13(11)18/h3-9,15H,2H2,1H3,(H,20,21).
What are the key properties of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid?
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 23311289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).