2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

C11H9FN2O3S — CID 106921185

IUPAC2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(F)c(N)c2C(=O)O)n1
InChIInChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-7-3-2-6(12)9(13)8(7)10(15)16/h2-4H,13H2,1H3,(H,15,16)
InChIKeyQKXNAUDEPDDZTE-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.55
Rot. Bonds3

About 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106921185) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106921185
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(F)c(N)c2C(=O)O)n1
InChIInChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-7-3-2-6(12)9(13)8(7)10(15)16/h2-4H,13H2,1H3,(H,15,16)
InChIKeyQKXNAUDEPDDZTE-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'}

Analyze 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

2-Amino-3-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921117
4-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921147
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921176
2-Amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921248
5-Amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921610
Methyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924132
Ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924142
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926072
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926080
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926085
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 113893726
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 113893733

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106921185) is 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1coc(Sc2ccc(F)c(N)c2C(=O)O)n1.
What is the InChIKey of 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is QKXNAUDEPDDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-5-4-17-11(14-5)18-7-3-2-6(12)9(13)8(7)10(15)16/h2-4H,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
2-amino-3-fluoro-6-[(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 2-amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106921185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).