5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C10H7FN2O3S — CID 106921450

IUPAC5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1ncco1
InChIInChI=1S/C10H7FN2O3S/c11-6-4-8(17-10-13-1-2-16-10)7(12)3-5(6)9(14)15/h1-4H,12H2,(H,14,15)
InChIKeyKMPYCGZNKFBGGQ-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.25
Rot. Bonds3

About 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106921450) has the molecular formula C10H7FN2O3S and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106921450
Molecular FormulaC10H7FN2O3S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Name5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1ncco1
InChIInChI=1S/C10H7FN2O3S/c11-6-4-8(17-10-13-1-2-16-10)7(12)3-5(6)9(14)15/h1-4H,12H2,(H,14,15)
InChIKeyKMPYCGZNKFBGGQ-UHFFFAOYSA-N
XLogP2.25
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921063
2-Fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921096
2-Amino-3-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921117
5-Amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921610
Ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106924110
2-Amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924115
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106926042
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106926050
2-Fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893291
Methyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 113893719
4-Nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921078
3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921081

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106921450) is 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is Nc1cc(C(=O)O)c(F)cc1Sc1ncco1.
What is the InChIKey of 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is KMPYCGZNKFBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3S/c11-6-4-8(17-10-13-1-2-16-10)7(12)3-5(6)9(14)15/h1-4H,12H2,(H,14,15).
What are the key properties of 5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
5-amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.25, 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-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).