3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid

C11H11N3O5S2 — CID 4135748

IUPAC3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(CC(=O)Nc2nccs2)C1=O
InChIInChI=1S/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15)
InChIKeyXOPGAFXAALPEMU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.01
Rot. Bonds6

About 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid

3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 4135748) has the molecular formula C11H11N3O5S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID4135748
Molecular FormulaC11H11N3O5S2
Molecular Weight329.36 g/mol
Exact Mass329.01
IUPAC Name3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(CC(=O)Nc2nccs2)C1=O
InChIInChI=1S/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15)
InChIKeyXOPGAFXAALPEMU-UHFFFAOYSA-N
XLogP1.01
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid (CID 4135748) is 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)SC(CC(=O)Nc2nccs2)C1=O.
What is the InChIKey of 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XOPGAFXAALPEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15).
What are the key properties of 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid?
3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 4135748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).