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

C16H12FNO3S — CID 23311294

IUPAC2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O
InChIInChI=1S/C16H12FNO3S/c1-9(16(19)20)22-10-6-7-12-14(8-10)21-18-15(12)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20)
InChIKeyPEHQCKBGKIUHHO-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.20
Rot. Bonds4

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

2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid (PubChem CID 23311294) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid
PubChem CID23311294
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O
InChIInChI=1S/C16H12FNO3S/c1-9(16(19)20)22-10-6-7-12-14(8-10)21-18-15(12)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20)
InChIKeyPEHQCKBGKIUHHO-UHFFFAOYSA-N
XLogP4.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.20
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]propanoic acid?
The IUPAC name of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid (CID 23311294) is 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid is CC(Sc1ccc2c(-c3ccccc3F)noc2c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid?
The InChIKey is PEHQCKBGKIUHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c1-9(16(19)20)22-10-6-7-12-14(8-10)21-18-15(12)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid?
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 4.20, 4 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]propanoic acid is sourced from PubChem (CID 23311294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).