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

C11H13NO2S — CID 6934774

IUPAC(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyHTRWLFRKMUVNPG-ZJUUUORDSA-N
MW223.30 g/mol
LogP-0.58
Rot. Bonds2

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

(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6934774) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6934774
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1
InChIInChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyHTRWLFRKMUVNPG-ZJUUUORDSA-N
XLogP-0.58
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6934774) is (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is Cc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1.
What is the InChIKey of (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is HTRWLFRKMUVNPG-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 223.30 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6934774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).