3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid

C12H17NO4S3 — CID 21162294

IUPAC3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)CC(CSC(C)=O)C(=S)N1CSCC1C(=O)O
InChIInChI=1S/C12H17NO4S3/c1-7(14)3-9(4-20-8(2)15)11(18)13-6-19-5-10(13)12(16)17/h9-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyICGQZSSQNGJQKK-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.65
Rot. Bonds6

About 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21162294) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID21162294
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)CC(CSC(C)=O)C(=S)N1CSCC1C(=O)O
InChIInChI=1S/C12H17NO4S3/c1-7(14)3-9(4-20-8(2)15)11(18)13-6-19-5-10(13)12(16)17/h9-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyICGQZSSQNGJQKK-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid (CID 21162294) is 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)CC(CSC(C)=O)C(=S)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ICGQZSSQNGJQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S3/c1-7(14)3-9(4-20-8(2)15)11(18)13-6-19-5-10(13)12(16)17/h9-10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21162294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).