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

C10H15NO4S2 — CID 21162286

IUPAC3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(5-17-7(2)12)8(13)11-3-4-16-9(11)10(14)15/h6,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyVOHQGICQLVSBSQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.89
Rot. Bonds4

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

3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid (PubChem CID 21162286) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
PubChem CID21162286
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(5-17-7(2)12)8(13)11-3-4-16-9(11)10(14)15/h6,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyVOHQGICQLVSBSQ-UHFFFAOYSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.89
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)-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid (CID 21162286) is 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CCSC1C(=O)O.
What is the InChIKey of 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is VOHQGICQLVSBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-6(5-17-7(2)12)8(13)11-3-4-16-9(11)10(14)15/h6,9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 0.89, 4 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)-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 21162286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).