3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C13H13Cl2NO4S — CID 43359588

IUPAC3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4S/c14-9-2-1-8(5-10(9)15)20-4-3-12(17)16-7-21-6-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19)
InChIKeyZEOJULDBJOWJIE-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.75
Rot. Bonds5

About 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359588) has the molecular formula C13H13Cl2NO4S and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359588
Molecular FormulaC13H13Cl2NO4S
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4S/c14-9-2-1-8(5-10(9)15)20-4-3-12(17)16-7-21-6-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19)
InChIKeyZEOJULDBJOWJIE-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359414
3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359237
3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979907
3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359399
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359588) is 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)CCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZEOJULDBJOWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4S/c14-9-2-1-8(5-10(9)15)20-4-3-12(17)16-7-21-6-11(16)13(18)19/h1-2,5,11H,3-4,6-7H2,(H,18,19).
What are the key properties of 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 350.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).