4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one

C14H14N2O2S — CID 71866701

IUPAC4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2C3CCC2c2ccccc23)CS1
InChIInChI=1S/C14H14N2O2S/c17-13(10-7-19-14(18)15-10)16-11-5-6-12(16)9-4-2-1-3-8(9)11/h1-4,10-12H,5-7H2,(H,15,18)
InChIKeyZQQZXSBSPLWNJY-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.23
Rot. Bonds1

About 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one

4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one (PubChem CID 71866701) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one
PubChem CID71866701
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2C3CCC2c2ccccc23)CS1
InChIInChI=1S/C14H14N2O2S/c17-13(10-7-19-14(18)15-10)16-11-5-6-12(16)9-4-2-1-3-8(9)11/h1-4,10-12H,5-7H2,(H,15,18)
InChIKeyZQQZXSBSPLWNJY-UHFFFAOYSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one?
The IUPAC name of 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one (CID 71866701) is 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one is O=C1NC(C(=O)N2C3CCC2c2ccccc23)CS1.
What is the InChIKey of 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one?
The InChIKey is ZQQZXSBSPLWNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-13(10-7-19-14(18)15-10)16-11-5-6-12(16)9-4-2-1-3-8(9)11/h1-4,10-12H,5-7H2,(H,15,18).
What are the key properties of 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one?
4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one has a molecular weight of 274.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carbonyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 71866701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).