2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C11H19NO3S2 — CID 21162305

IUPAC2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SC(C)(C)C(C(=O)O)N1C(=O)CCS
InChIInChI=1S/C11H19NO3S2/c1-4-8-12(7(13)5-6-16)9(10(14)15)11(2,3)17-8/h8-9,16H,4-6H2,1-3H3,(H,14,15)
InChIKeyCFXDYXPTWRJRSY-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.85
Rot. Bonds4

About 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21162305) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID21162305
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SC(C)(C)C(C(=O)O)N1C(=O)CCS
InChIInChI=1S/C11H19NO3S2/c1-4-8-12(7(13)5-6-16)9(10(14)15)11(2,3)17-8/h8-9,16H,4-6H2,1-3H3,(H,14,15)
InChIKeyCFXDYXPTWRJRSY-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 21162305) is 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SC(C)(C)C(C(=O)O)N1C(=O)CCS.
What is the InChIKey of 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CFXDYXPTWRJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-4-8-12(7(13)5-6-16)9(10(14)15)11(2,3)17-8/h8-9,16H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 277.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21162305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).