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

C12H15NO3S — CID 6922417

IUPAC(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C12H15NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyWHCOCRPZHNFYOF-GHMZBOCLSA-N
MW253.32 g/mol
LogP-0.49
Rot. Bonds4

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

(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6922417) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6922417
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C12H15NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyWHCOCRPZHNFYOF-GHMZBOCLSA-N
XLogP-0.49
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6922417) is (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1.
What is the InChIKey of (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is WHCOCRPZHNFYOF-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-16-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 253.32 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6922417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).