(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H15NO2S — CID 40574393

IUPAC(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc([C@H]2N[C@@H](C(=O)O)CS2)c(C)c1
InChIInChI=1S/C12H15NO2S/c1-7-3-4-9(8(2)5-7)11-13-10(6-16-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWTDGOGLHWOAHSL-MNOVXSKESA-N
MW237.32 g/mol
LogP2.09
Rot. Bonds2

About (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 40574393) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID40574393
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc([C@H]2N[C@@H](C(=O)O)CS2)c(C)c1
InChIInChI=1S/C12H15NO2S/c1-7-3-4-9(8(2)5-7)11-13-10(6-16-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWTDGOGLHWOAHSL-MNOVXSKESA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 40574393) is (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)c(C)c1.
What is the InChIKey of (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WTDGOGLHWOAHSL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15NO2S/c1-7-3-4-9(8(2)5-7)11-13-10(6-16-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 40574393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).