3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C13H12N2O4S — CID 102690035

IUPAC3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ncc(C#CCCO)s1
InChIInChI=1S/C13H12N2O4S/c16-6-2-1-3-8-7-14-13(20-8)15-11(17)9-4-5-10(19-9)12(15)18/h7,9-10,16H,2,4-6H2
InChIKeyXKZVKUNTDLJFJM-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.30
Rot. Bonds2

About 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690035) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690035
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ncc(C#CCCO)s1
InChIInChI=1S/C13H12N2O4S/c16-6-2-1-3-8-7-14-13(20-8)15-11(17)9-4-5-10(19-9)12(15)18/h7,9-10,16H,2,4-6H2
InChIKeyXKZVKUNTDLJFJM-UHFFFAOYSA-N
XLogP0.30
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690035) is 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1ncc(C#CCCO)s1.
What is the InChIKey of 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XKZVKUNTDLJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-6-2-1-3-8-7-14-13(20-8)15-11(17)9-4-5-10(19-9)12(15)18/h7,9-10,16H,2,4-6H2.
What are the key properties of 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 292.32 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).