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

C12H19NO4S2 — CID 21162278

IUPAC3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C12H19NO4S2/c1-4-10-13(9(6-19-10)12(16)17)11(15)7(2)5-18-8(3)14/h7,9-10H,4-6H2,1-3H3,(H,16,17)
InChIKeySMVZXWMLJROUGV-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.67
Rot. Bonds5

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

3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21162278) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID21162278
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C12H19NO4S2/c1-4-10-13(9(6-19-10)12(16)17)11(15)7(2)5-18-8(3)14/h7,9-10H,4-6H2,1-3H3,(H,16,17)
InChIKeySMVZXWMLJROUGV-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.67
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-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 21162278) is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C(C)CSC(C)=O.
What is the InChIKey of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SMVZXWMLJROUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-4-10-13(9(6-19-10)12(16)17)11(15)7(2)5-18-8(3)14/h7,9-10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 1.67, 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-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21162278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).