5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid

C13H13FN2O2S — CID 114131885

IUPAC5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid
SMILESCC(C)(Nc1ccc(F)cc1C(=O)O)c1nccs1
InChIInChI=1S/C13H13FN2O2S/c1-13(2,12-15-5-6-19-12)16-10-4-3-8(14)7-9(10)11(17)18/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCYDURQCAHIZGCC-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.33
Rot. Bonds4

About 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid

5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid (PubChem CID 114131885) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid
PubChem CID114131885
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid
SMILESCC(C)(Nc1ccc(F)cc1C(=O)O)c1nccs1
InChIInChI=1S/C13H13FN2O2S/c1-13(2,12-15-5-6-19-12)16-10-4-3-8(14)7-9(10)11(17)18/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCYDURQCAHIZGCC-UHFFFAOYSA-N
XLogP3.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid (CID 114131885) is 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid is CC(C)(Nc1ccc(F)cc1C(=O)O)c1nccs1.
What is the InChIKey of 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid?
The InChIKey is CYDURQCAHIZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-13(2,12-15-5-6-19-12)16-10-4-3-8(14)7-9(10)11(17)18/h3-7,16H,1-2H3,(H,17,18).
What are the key properties of 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid?
5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 114131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).