3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid

C12H11FN2O2S — CID 55173496

IUPAC3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2nccs2)c(F)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-7-8(12(16)17)1-2-10(9)14-4-3-11-15-5-6-18-11/h1-2,5-7,14H,3-4H2,(H,16,17)
InChIKeyDYYSICHELMQMDS-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.63
Rot. Bonds5

About 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid

3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 55173496) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID55173496
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2nccs2)c(F)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-7-8(12(16)17)1-2-10(9)14-4-3-11-15-5-6-18-11/h1-2,5-7,14H,3-4H2,(H,16,17)
InChIKeyDYYSICHELMQMDS-UHFFFAOYSA-N
XLogP2.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 55173496) is 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCc2nccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is DYYSICHELMQMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-9-7-8(12(16)17)1-2-10(9)14-4-3-11-15-5-6-18-11/h1-2,5-7,14H,3-4H2,(H,16,17).
What are the key properties of 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid?
3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 55173496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).