5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

C13H17NO2S — CID 2802161

IUPAC5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H17NO2S/c1-8-4-6-9(7-5-8)11-14-10(12(15)16)13(2,3)17-11/h4-7,10-11,14H,1-3H3,(H,15,16)
InChIKeyAXGIZGVQGTZGBP-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.56
Rot. Bonds2

About 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2802161) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2802161
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H17NO2S/c1-8-4-6-9(7-5-8)11-14-10(12(15)16)13(2,3)17-11/h4-7,10-11,14H,1-3H3,(H,15,16)
InChIKeyAXGIZGVQGTZGBP-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2802161) is 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AXGIZGVQGTZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-4-6-9(7-5-8)11-14-10(12(15)16)13(2,3)17-11/h4-7,10-11,14H,1-3H3,(H,15,16).
What are the key properties of 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).