3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

C16H11ClFNO3S — CID 130386044

IUPAC3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H11ClFNO3S/c17-12-7-10(16(21)22)3-6-13(12)19-14(20)8-23-15(19)9-1-4-11(18)5-2-9/h1-7,15H,8H2,(H,21,22)
InChIKeyLKJSFAIZYUJGNH-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.96
Rot. Bonds3

About 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 130386044) has the molecular formula C16H11ClFNO3S and a molecular weight of 351.79 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID130386044
Molecular FormulaC16H11ClFNO3S
Molecular Weight351.79 g/mol
Exact Mass351.01
IUPAC Name3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H11ClFNO3S/c17-12-7-10(16(21)22)3-6-13(12)19-14(20)8-23-15(19)9-1-4-11(18)5-2-9/h1-7,15H,8H2,(H,21,22)
InChIKeyLKJSFAIZYUJGNH-UHFFFAOYSA-N
XLogP3.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 130386044) is 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is LKJSFAIZYUJGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3S/c17-12-7-10(16(21)22)3-6-13(12)19-14(20)8-23-15(19)9-1-4-11(18)5-2-9/h1-7,15H,8H2,(H,21,22).
What are the key properties of 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 351.79 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 130386044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).