3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H21NO4S2 — CID 21162274

IUPAC3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(C)SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C13H21NO4S2/c1-5-13(4)14(10(7-20-13)12(17)18)11(16)8(2)6-19-9(3)15/h8,10H,5-7H2,1-4H3,(H,17,18)
InChIKeyUUYQNAYXQKMOIA-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.06
Rot. Bonds5

About 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21162274) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID21162274
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(C)SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C13H21NO4S2/c1-5-13(4)14(10(7-20-13)12(17)18)11(16)8(2)6-19-9(3)15/h8,10H,5-7H2,1-4H3,(H,17,18)
InChIKeyUUYQNAYXQKMOIA-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 21162274) is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCC1(C)SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O.
What is the InChIKey of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UUYQNAYXQKMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-5-13(4)14(10(7-20-13)12(17)18)11(16)8(2)6-19-9(3)15/h8,10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21162274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).