(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C10H10FNO2S — CID 6922415

IUPAC(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@H](c2ccc(F)cc2)[NH2+]1
InChIInChI=1S/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1
InChIKeyGPKWJQGAXZSDCF-RKDXNWHRSA-N
MW227.26 g/mol
LogP-0.75
Rot. Bonds2

About (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6922415) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6922415
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@H](c2ccc(F)cc2)[NH2+]1
InChIInChI=1S/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1
InChIKeyGPKWJQGAXZSDCF-RKDXNWHRSA-N
XLogP-0.75
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6922415) is (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@H]1CS[C@H](c2ccc(F)cc2)[NH2+]1.
What is the InChIKey of (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is GPKWJQGAXZSDCF-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 227.26 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).