3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C15H19NO4S — CID 43359237

IUPAC3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-10-3-4-11(2)13(7-10)20-6-5-14(17)16-9-21-8-12(16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyGTMKGAHKYKJPKG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.06
Rot. Bonds5

About 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359237) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359237
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-10-3-4-11(2)13(7-10)20-6-5-14(17)16-9-21-8-12(16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyGTMKGAHKYKJPKG-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359588
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
cis-(1R,3S)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678903
cis-(1S,3R)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676845
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359237) is 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C)c(OCCC(=O)N2CSCC2C(=O)O)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GTMKGAHKYKJPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-3-4-11(2)13(7-10)20-6-5-14(17)16-9-21-8-12(16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).