3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid

C16H9F2NO2S — CID 66678372

IUPAC3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C16H9F2NO2S/c17-12-1-2-13(14(18)6-12)9-3-10(15-7-19-8-22-15)5-11(4-9)16(20)21/h1-8H,(H,20,21)
InChIKeyYBNNNDQPOKUXSN-UHFFFAOYSA-N
MW317.32 g/mol
LogP4.45
Rot. Bonds3

About 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid

3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid (PubChem CID 66678372) has the molecular formula C16H9F2NO2S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
PubChem CID66678372
Molecular FormulaC16H9F2NO2S
Molecular Weight317.32 g/mol
Exact Mass317.03
IUPAC Name3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C16H9F2NO2S/c17-12-1-2-13(14(18)6-12)9-3-10(15-7-19-8-22-15)5-11(4-9)16(20)21/h1-8H,(H,20,21)
InChIKeyYBNNNDQPOKUXSN-UHFFFAOYSA-N
XLogP4.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid (CID 66678372) is 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid is O=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The InChIKey is YBNNNDQPOKUXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO2S/c17-12-1-2-13(14(18)6-12)9-3-10(15-7-19-8-22-15)5-11(4-9)16(20)21/h1-8H,(H,20,21).
What are the key properties of 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid has a molecular weight of 317.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 66678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).