3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C16H20ClNO4S — CID 3057278

IUPAC3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC(C)(C)C1C(=O)O
InChIInChI=1S/C16H20ClNO4S/c1-15(2,22-11-7-5-10(17)6-8-11)14(21)18-9-23-16(3,4)12(18)13(19)20/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyMAXDXKRYCQRDCF-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.26
Rot. Bonds4

About 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3057278) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3057278
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC(C)(C)C1C(=O)O
InChIInChI=1S/C16H20ClNO4S/c1-15(2,22-11-7-5-10(17)6-8-11)14(21)18-9-23-16(3,4)12(18)13(19)20/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyMAXDXKRYCQRDCF-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 3057278) is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC(C)(C)C1C(=O)O.
What is the InChIKey of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MAXDXKRYCQRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-15(2,22-11-7-5-10(17)6-8-11)14(21)18-9-23-16(3,4)12(18)13(19)20/h5-8,12H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 357.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3057278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).