3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C14H16ClNO4S — CID 63792555

IUPAC3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO4S/c1-2-13-16(11(8-21-13)14(18)19)12(17)7-20-10-5-3-4-9(15)6-10/h3-6,11,13H,2,7-8H2,1H3,(H,18,19)
InChIKeyNOSBJNCHDRJLPP-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.48
Rot. Bonds5

About 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792555) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792555
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO4S/c1-2-13-16(11(8-21-13)14(18)19)12(17)7-20-10-5-3-4-9(15)6-10/h3-6,11,13H,2,7-8H2,1H3,(H,18,19)
InChIKeyNOSBJNCHDRJLPP-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63792555) is 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NOSBJNCHDRJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-2-13-16(11(8-21-13)14(18)19)12(17)7-20-10-5-3-4-9(15)6-10/h3-6,11,13H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).