4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid

C11H9FN2O2S — CID 63656617

IUPAC4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2nccs2)c1
InChIInChI=1S/C11H9FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)14-6-10-13-3-4-17-10/h1-5,14H,6H2,(H,15,16)
InChIKeyVAGHFFDACROHHC-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds4

About 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid

4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid (PubChem CID 63656617) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
PubChem CID63656617
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2nccs2)c1
InChIInChI=1S/C11H9FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)14-6-10-13-3-4-17-10/h1-5,14H,6H2,(H,15,16)
InChIKeyVAGHFFDACROHHC-UHFFFAOYSA-N
XLogP2.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
4-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231543
4-fluoro-3-[2-(1,3-thiazol-2-yl)ethylsulfamoyl]benzoic acid
CID 63242172
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
CID 54962478
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031
3-amino-4-(1,3-thiazol-2-ylmethylamino)benzamide
CID 61284227
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
4-amino-N,N-dimethyl-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 63361104
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
2,3-difluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657832
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid (CID 63656617) is 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(F)c(NCc2nccs2)c1.
What is the InChIKey of 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The InChIKey is VAGHFFDACROHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-8-2-1-7(11(15)16)5-9(8)14-6-10-13-3-4-17-10/h1-5,14H,6H2,(H,15,16).
What are the key properties of 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid?
4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 63656617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).