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

C12H11Cl2NO4S — CID 43359414

IUPAC3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO4S/c13-8-2-1-7(3-9(8)14)19-4-11(16)15-6-20-5-10(15)12(17)18/h1-3,10H,4-6H2,(H,17,18)
InChIKeyLVTNDIJXTSUHMP-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.36
Rot. Bonds4

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

3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359414) has the molecular formula C12H11Cl2NO4S and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359414
Molecular FormulaC12H11Cl2NO4S
Molecular Weight336.20 g/mol
Exact Mass334.98
IUPAC Name3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO4S/c13-8-2-1-7(3-9(8)14)19-4-11(16)15-6-20-5-10(15)12(17)18/h1-3,10H,4-6H2,(H,17,18)
InChIKeyLVTNDIJXTSUHMP-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359588
3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144709
(4R)-3-[2-(3-propan-2-ylphenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143315
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 124735443

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359414) is 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LVTNDIJXTSUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4S/c13-8-2-1-7(3-9(8)14)19-4-11(16)15-6-20-5-10(15)12(17)18/h1-3,10H,4-6H2,(H,17,18).
What are the key properties of 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 336.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).