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

C13H15NO3S — CID 2731623

IUPAC3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO3S/c1-8-3-5-10(6-4-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)
InChIKeyJIFJBRTVYQXRPG-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.04
Rot. Bonds2

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

3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2731623) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2731623
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO3S/c1-8-3-5-10(6-4-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)
InChIKeyJIFJBRTVYQXRPG-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2731623) is 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1.
What is the InChIKey of 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JIFJBRTVYQXRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-3-5-10(6-4-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2731623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).