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

C16H10FNO2S — CID 63152252

IUPAC3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(-c3ccccc3F)n2)c1
InChIInChI=1S/C16H10FNO2S/c17-13-7-2-1-6-12(13)15-18-14(9-21-15)10-4-3-5-11(8-10)16(19)20/h1-9H,(H,19,20)
InChIKeyPKKCQIJGNWBKJQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.31
Rot. Bonds3

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

3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 63152252) has the molecular formula C16H10FNO2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID63152252
Molecular FormulaC16H10FNO2S
Molecular Weight299.33 g/mol
Exact Mass299.04
IUPAC Name3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(-c3ccccc3F)n2)c1
InChIInChI=1S/C16H10FNO2S/c17-13-7-2-1-6-12(13)15-18-14(9-21-15)10-4-3-5-11(8-10)16(19)20/h1-9H,(H,19,20)
InChIKeyPKKCQIJGNWBKJQ-UHFFFAOYSA-N
XLogP4.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid (CID 63152252) is 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(-c3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is PKKCQIJGNWBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO2S/c17-13-7-2-1-6-12(13)15-18-14(9-21-15)10-4-3-5-11(8-10)16(19)20/h1-9H,(H,19,20).
What are the key properties of 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 63152252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).