5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

C11H9FN2O3S — CID 106921610

IUPAC5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2cc(F)c(C(=O)O)cc2N)n1
InChIInChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-9-3-7(12)6(10(15)16)2-8(9)13/h2-4H,13H2,1H3,(H,15,16)
InChIKeySTTRRGDMWJSSNW-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.55
Rot. Bonds3

About 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106921610) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106921610
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2cc(F)c(C(=O)O)cc2N)n1
InChIInChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-9-3-7(12)6(10(15)16)2-8(9)13/h2-4H,13H2,1H3,(H,15,16)
InChIKeySTTRRGDMWJSSNW-UHFFFAOYSA-N
XLogP2.55
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.55
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 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106921610) is 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1coc(Sc2cc(F)c(C(=O)O)cc2N)n1.
What is the InChIKey of 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is STTRRGDMWJSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-9-3-7(12)6(10(15)16)2-8(9)13/h2-4H,13H2,1H3,(H,15,16).
What are the key properties of 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106921610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).