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

C14H25NO3S — CID 63790618

IUPAC2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCC(CC)C(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C14H25NO3S/c1-4-7-8-10(5-2)13(16)15-11(14(17)18)9-19-12(15)6-3/h10-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyFMBPACVHWCJWMX-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.97
Rot. Bonds7

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

2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790618) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790618
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCC(CC)C(=O)N1C(CC)SCC1C(=O)O
InChIInChI=1S/C14H25NO3S/c1-4-7-8-10(5-2)13(16)15-11(14(17)18)9-19-12(15)6-3/h10-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyFMBPACVHWCJWMX-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
3-[(2R)-2-amino-3-methylbutanoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79013021
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
2-ethyl-3-[methyl(pentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781779
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791513
3-[2,2-dimethylpropyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781187
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-(2-methylpropanoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 42744251
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814
3-[(2S)-2-aminopropanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790612
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63790618) is 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid is CCCCC(CC)C(=O)N1C(CC)SCC1C(=O)O.
What is the InChIKey of 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FMBPACVHWCJWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-7-8-10(5-2)13(16)15-11(14(17)18)9-19-12(15)6-3/h10-12H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).