3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid

C11H11N3O4S2 — CID 39165173

IUPAC3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid
SMILESO=Cc1c(SCC(=O)NCCC(=O)O)nc2sccn12
InChIInChI=1S/C11H11N3O4S2/c15-5-7-10(13-11-14(7)3-4-19-11)20-6-8(16)12-2-1-9(17)18/h3-5H,1-2,6H2,(H,12,16)(H,17,18)
InChIKeyKCFGQYZATOVINY-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.89
Rot. Bonds7

About 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid

3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid (PubChem CID 39165173) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid
PubChem CID39165173
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid
SMILESO=Cc1c(SCC(=O)NCCC(=O)O)nc2sccn12
InChIInChI=1S/C11H11N3O4S2/c15-5-7-10(13-11-14(7)3-4-19-11)20-6-8(16)12-2-1-9(17)18/h3-5H,1-2,6H2,(H,12,16)(H,17,18)
InChIKeyKCFGQYZATOVINY-UHFFFAOYSA-N
XLogP0.89
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid (CID 39165173) is 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid is O=Cc1c(SCC(=O)NCCC(=O)O)nc2sccn12.
What is the InChIKey of 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is KCFGQYZATOVINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c15-5-7-10(13-11-14(7)3-4-19-11)20-6-8(16)12-2-1-9(17)18/h3-5H,1-2,6H2,(H,12,16)(H,17,18).
What are the key properties of 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid?
3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 313.36 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 39165173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).