2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid

C12H11FN2O3S — CID 106921248

IUPAC2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2ccc(F)c(N)c2C(=O)O)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-8-4-3-7(13)10(14)9(8)11(16)17/h3-4H,14H2,1-2H3,(H,16,17)
InChIKeyQCLOKSRCYUGTJC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.86
Rot. Bonds3

About 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid

2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 106921248) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID106921248
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nc(Sc2ccc(F)c(N)c2C(=O)O)oc1C
InChIInChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-8-4-3-7(13)10(14)9(8)11(16)17/h3-4H,14H2,1-2H3,(H,16,17)
InChIKeyQCLOKSRCYUGTJC-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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Related Compounds

2-Amino-6-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorobenzoic acid
CID 83207321
2-Amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921185
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
CID 106921214
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921242
5-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 106921757
Methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924160
Ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924169
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106926100
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
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzoic acid
CID 113893988
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorobenzoic acid
CID 113893989

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid (CID 106921248) is 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is Cc1nc(Sc2ccc(F)c(N)c2C(=O)O)oc1C.
What is the InChIKey of 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is QCLOKSRCYUGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-5-6(2)18-12(15-5)19-8-4-3-7(13)10(14)9(8)11(16)17/h3-4H,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid?
2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-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 2-amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 106921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).