(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C10H8F3NO2S — CID 6921402

IUPAC(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@H](c2c(F)cc(F)cc2F)[NH2+]1
InChIInChI=1S/C10H8F3NO2S/c11-4-1-5(12)8(6(13)2-4)9-14-7(3-17-9)10(15)16/h1-2,7,9,14H,3H2,(H,15,16)/t7-,9+/m0/s1
InChIKeyUHKSPZGOKXICPS-IONNQARKSA-N
MW263.24 g/mol
LogP-0.47
Rot. Bonds2

About (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6921402) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6921402
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC Name(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@H](c2c(F)cc(F)cc2F)[NH2+]1
InChIInChI=1S/C10H8F3NO2S/c11-4-1-5(12)8(6(13)2-4)9-14-7(3-17-9)10(15)16/h1-2,7,9,14H,3H2,(H,15,16)/t7-,9+/m0/s1
InChIKeyUHKSPZGOKXICPS-IONNQARKSA-N
XLogP-0.47
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6921402) is (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@@H]1CS[C@H](c2c(F)cc(F)cc2F)[NH2+]1.
What is the InChIKey of (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is UHKSPZGOKXICPS-IONNQARKSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c11-4-1-5(12)8(6(13)2-4)9-14-7(3-17-9)10(15)16/h1-2,7,9,14H,3H2,(H,15,16)/t7-,9+/m0/s1.
What are the key properties of (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 263.24 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6921402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).