3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid

C13H16FNO4S — CID 69359893

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)c(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16FNO4S/c1-2-4-9-7-10(13(16)17)12(14)11(8-9)15-5-3-6-20(15,18)19/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJBMXTJUJDCPHCK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.02
Rot. Bonds4

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid (PubChem CID 69359893) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid
PubChem CID69359893
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)c(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16FNO4S/c1-2-4-9-7-10(13(16)17)12(14)11(8-9)15-5-3-6-20(15,18)19/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJBMXTJUJDCPHCK-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid (CID 69359893) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid is CCCc1cc(C(=O)O)c(F)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid?
The InChIKey is JBMXTJUJDCPHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-2-4-9-7-10(13(16)17)12(14)11(8-9)15-5-3-6-20(15,18)19/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-5-propylbenzoic acid is sourced from PubChem (CID 69359893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).