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

C12H15NO3S — CID 6929016

IUPAC(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1
InChIInChI=1S/C12H15NO3S/c1-2-16-10-6-4-3-5-8(10)11-13-9(7-17-11)12(14)15/h3-6,9,11,13H,2,7H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyPTQJFSRFZBZEIV-ONGXEEELSA-N
MW253.32 g/mol
LogP-0.49
Rot. Bonds4

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

(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6929016) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6929016
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1
InChIInChI=1S/C12H15NO3S/c1-2-16-10-6-4-3-5-8(10)11-13-9(7-17-11)12(14)15/h3-6,9,11,13H,2,7H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyPTQJFSRFZBZEIV-ONGXEEELSA-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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Related Compounds

(2R,4S)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929014
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 6965261
2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 5080963
2-(2-ethoxyphenyl)cyclohexane-1-carboxylic acid
CID 81008651
2-(2-ethoxyphenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82114339
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 866464
(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 7288244
cis-(1S,2S)-2-(2-ethoxyphenyl)cyclopropan-1-amine
CID 39236728
(2R)-2-(2-ethoxyphenyl)azetidine
CID 131015812
cis-(1R,2R)-2-(2-ethoxyphenyl)cyclopropan-1-amine
CID 39236736

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6929016) is (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1.
What is the InChIKey of (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is PTQJFSRFZBZEIV-ONGXEEELSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-16-10-6-4-3-5-8(10)11-13-9(7-17-11)12(14)15/h3-6,9,11,13H,2,7H2,1H3,(H,14,15)/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-2-(2-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 (2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).