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

C16H11FN2O2S — CID 151901137

IUPAC3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySSUFECODNVILSX-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.39
Rot. Bonds4

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

3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 151901137) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
PubChem CID151901137
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySSUFECODNVILSX-UHFFFAOYSA-N
XLogP4.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid (CID 151901137) is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is SSUFECODNVILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 151901137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).