2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid

C14H9FN2O3S — CID 83207321

IUPAC2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C14H9FN2O3S/c15-7-5-6-10(11(12(7)16)13(18)19)21-14-17-8-3-1-2-4-9(8)20-14/h1-6H,16H2,(H,18,19)
InChIKeyHVRAJQUOXHZACG-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.40
Rot. Bonds3

About 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid

2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid (PubChem CID 83207321) has the molecular formula C14H9FN2O3S and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid
PubChem CID83207321
Molecular FormulaC14H9FN2O3S
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C14H9FN2O3S/c15-7-5-6-10(11(12(7)16)13(18)19)21-14-17-8-3-1-2-4-9(8)20-14/h1-6H,16H2,(H,18,19)
InChIKeyHVRAJQUOXHZACG-UHFFFAOYSA-N
XLogP3.40
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid (CID 83207321) is 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The InChIKey is HVRAJQUOXHZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3S/c15-7-5-6-10(11(12(7)16)13(18)19)21-14-17-8-3-1-2-4-9(8)20-14/h1-6H,16H2,(H,18,19).
What are the key properties of 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid?
2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid has a molecular weight of 304.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid is sourced from PubChem (CID 83207321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).