3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione

C12H17N3O4S — CID 66075959

IUPAC3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H17N3O4S/c1-12(2)10(18)13-8(16)7-15(12)9(17)3-4-14-5-6-20-11(14)19/h3-7H2,1-2H3,(H,13,16,18)
InChIKeyIBANNRCROPZFLE-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.19
Rot. Bonds3

About 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione

3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione (PubChem CID 66075959) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione
PubChem CID66075959
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H17N3O4S/c1-12(2)10(18)13-8(16)7-15(12)9(17)3-4-14-5-6-20-11(14)19/h3-7H2,1-2H3,(H,13,16,18)
InChIKeyIBANNRCROPZFLE-UHFFFAOYSA-N
XLogP-0.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione (CID 66075959) is 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)CCN1CCSC1=O.
What is the InChIKey of 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione?
The InChIKey is IBANNRCROPZFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2)10(18)13-8(16)7-15(12)9(17)3-4-14-5-6-20-11(14)19/h3-7H2,1-2H3,(H,13,16,18).
What are the key properties of 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione?
3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione has a molecular weight of 299.35 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66075959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).