3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

C14H21NO4S — CID 68806665

IUPAC3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CCOCC2)N1C(=O)CC1CC1
InChIInChI=1S/C14H21NO4S/c16-12(7-9-1-2-9)15-11(14(17)18)8-20-13(15)10-3-5-19-6-4-10/h9-11,13H,1-8H2,(H,17,18)
InChIKeyHXASGZCZCKFKNB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.57
Rot. Bonds4

About 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68806665) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID68806665
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CCOCC2)N1C(=O)CC1CC1
InChIInChI=1S/C14H21NO4S/c16-12(7-9-1-2-9)15-11(14(17)18)8-20-13(15)10-3-5-19-6-4-10/h9-11,13H,1-8H2,(H,17,18)
InChIKeyHXASGZCZCKFKNB-UHFFFAOYSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 68806665) is 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2CCOCC2)N1C(=O)CC1CC1.
What is the InChIKey of 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HXASGZCZCKFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c16-12(7-9-1-2-9)15-11(14(17)18)8-20-13(15)10-3-5-19-6-4-10/h9-11,13H,1-8H2,(H,17,18).
What are the key properties of 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylacetyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68806665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).