2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid

C12H19N3O4S — CID 43521378

IUPAC2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10(1-2-15-7-8-20-12(15)19)14-5-3-13(4-6-14)9-11(17)18/h1-9H2,(H,17,18)
InChIKeyOPDGMAAFUWCKOC-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.23
Rot. Bonds5

About 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid

2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid (PubChem CID 43521378) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid
PubChem CID43521378
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10(1-2-15-7-8-20-12(15)19)14-5-3-13(4-6-14)9-11(17)18/h1-9H2,(H,17,18)
InChIKeyOPDGMAAFUWCKOC-UHFFFAOYSA-N
XLogP-0.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 43356379
3-[3-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 43393338
2-[[2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoylamino]acetyl]amino]acetic acid
CID 43465478
2-[4-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521221
1-Piperazineacetic acid, 4-[3-(methylthio)-1-oxopropyl]-
CID 43521434
3-[4-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 43521995
3-[4-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522064
(4R)-3-(2-piperidin-1-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215627
3-(n-Ethyl-2-(4-oxothiazolidin-3-yl)acetamido)propanoic acid
CID 54899113
2-[Ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54901086
2-[Butan-2-yl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 54925918
2-[Cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54946213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid (CID 43521378) is 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is OPDGMAAFUWCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c16-10(1-2-15-7-8-20-12(15)19)14-5-3-13(4-6-14)9-11(17)18/h1-9H2,(H,17,18).
What are the key properties of 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid?
2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).