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

C12H20N2O4S — CID 55235720

IUPAC2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCOCC1
InChIInChI=1S/C12H20N2O4S/c1-2-10-14(9(7-19-10)11(15)16)12(17)13-8-3-5-18-6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyMLHUZFFLQDKJHG-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.11
Rot. Bonds3

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

2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55235720) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID55235720
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCOCC1
InChIInChI=1S/C12H20N2O4S/c1-2-10-14(9(7-19-10)11(15)16)12(17)13-8-3-5-18-6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyMLHUZFFLQDKJHG-UHFFFAOYSA-N
XLogP1.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 55235720) is 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NC1CCOCC1.
What is the InChIKey of 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MLHUZFFLQDKJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-10-14(9(7-19-10)11(15)16)12(17)13-8-3-5-18-6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(oxan-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55235720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).