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

C16H9ClFNO2S — CID 59432589

IUPAC3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H9ClFNO2S/c17-14-6-12(18)1-2-13(14)9-3-10(15-7-19-8-22-15)5-11(4-9)16(20)21/h1-8H,(H,20,21)
InChIKeyXTRDZMOTLRLBGY-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.97
Rot. Bonds3

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

3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid (PubChem CID 59432589) has the molecular formula C16H9ClFNO2S and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
PubChem CID59432589
Molecular FormulaC16H9ClFNO2S
Molecular Weight333.77 g/mol
Exact Mass333.00
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H9ClFNO2S/c17-14-6-12(18)1-2-13(14)9-3-10(15-7-19-8-22-15)5-11(4-9)16(20)21/h1-8H,(H,20,21)
InChIKeyXTRDZMOTLRLBGY-UHFFFAOYSA-N
XLogP4.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid (CID 59432589) is 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid is O=C(O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
The InChIKey is XTRDZMOTLRLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO2S/c17-14-6-12(18)1-2-13(14)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-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid?
3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid has a molecular weight of 333.77 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 59432589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).