5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid

C12H11FN2O3S — CID 106921757

IUPAC5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
SMILESCc1nc(Sc2cc(F)c(C(=O)O)cc2N)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-10-4-8(13)7(11(16)17)3-9(10)14/h3-4H,14H2,1-2H3,(H,16,17)
InChIKeySOFFCKHAVSHVEF-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.86
Rot. Bonds3

About 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid

5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid (PubChem CID 106921757) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
PubChem CID106921757
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
SMILESCc1nc(Sc2cc(F)c(C(=O)O)cc2N)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-10-4-8(13)7(11(16)17)3-9(10)14/h3-4H,14H2,1-2H3,(H,16,17)
InChIKeySOFFCKHAVSHVEF-UHFFFAOYSA-N
XLogP2.86
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.86
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-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid (CID 106921757) is 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid is Cc1nc(Sc2cc(F)c(C(=O)O)cc2N)oc1C.
What is the InChIKey of 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid?
The InChIKey is SOFFCKHAVSHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-10-4-8(13)7(11(16)17)3-9(10)14/h3-4H,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid?
5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).