2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid

C12H21NO4S — CID 63791513

IUPAC2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCOCCC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-6-17-7-5-10(14)13-9(12(15)16)8-18-11(13)4-2/h9,11H,3-8H2,1-2H3,(H,15,16)
InChIKeyUNDZKPRCEBHCLN-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.57
Rot. Bonds7

About 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791513) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791513
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCOCCC(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-6-17-7-5-10(14)13-9(12(15)16)8-18-11(13)4-2/h9,11H,3-8H2,1-2H3,(H,15,16)
InChIKeyUNDZKPRCEBHCLN-UHFFFAOYSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63790593
2-ethyl-3-(3-phenoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790936
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-(2-cyclopentylacetyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791676
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63951515
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63791513) is 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCCOCCC(=O)N1C(CC)SCC1C(=O)O.
What is the InChIKey of 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UNDZKPRCEBHCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-3-6-17-7-5-10(14)13-9(12(15)16)8-18-11(13)4-2/h9,11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).