2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid

C13H13FN2O2S — CID 79511867

IUPAC2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1cccc(F)c1C(=O)O)c1nccs1
InChIInChI=1S/C13H13FN2O2S/c1-2-9(12-15-6-7-19-12)16-10-5-3-4-8(14)11(10)13(17)18/h3-7,9,16H,2H2,1H3,(H,17,18)
InChIKeyHKGRNRZDESVFDE-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.54
Rot. Bonds5

About 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid

2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (PubChem CID 79511867) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
PubChem CID79511867
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1cccc(F)c1C(=O)O)c1nccs1
InChIInChI=1S/C13H13FN2O2S/c1-2-9(12-15-6-7-19-12)16-10-5-3-4-8(14)11(10)13(17)18/h3-7,9,16H,2H2,1H3,(H,17,18)
InChIKeyHKGRNRZDESVFDE-UHFFFAOYSA-N
XLogP3.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 83207195
6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
2-fluoro-6-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187315
2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80572399
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
CID 103253931
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
5-amino-6-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81439783
2-fluoro-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]aniline
CID 96824348
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (CID 79511867) is 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is CCC(Nc1cccc(F)c1C(=O)O)c1nccs1.
What is the InChIKey of 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The InChIKey is HKGRNRZDESVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-9(12-15-6-7-19-12)16-10-5-3-4-8(14)11(10)13(17)18/h3-7,9,16H,2H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is sourced from PubChem (CID 79511867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).