S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate

C12H12N2O3S — CID 170480296

IUPACS-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)18-5-3-2-4-9-6-10-11(13-7-9)14-12(16)17-10/h2,4,6-7H,3,5H2,1H3,(H,13,14,16)
InChIKeyMBNUPPBMYSSPTG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.20
Rot. Bonds4

About S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate

S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate (PubChem CID 170480296) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate
PubChem CID170480296
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC NameS-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)18-5-3-2-4-9-6-10-11(13-7-9)14-12(16)17-10/h2,4,6-7H,3,5H2,1H3,(H,13,14,16)
InChIKeyMBNUPPBMYSSPTG-UHFFFAOYSA-N
XLogP2.20
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate (CID 170480296) is S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnc2[nH]c(=O)oc2c1.
What is the InChIKey of S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate?
The InChIKey is MBNUPPBMYSSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(15)18-5-3-2-4-9-6-10-11(13-7-9)14-12(16)17-10/h2,4,6-7H,3,5H2,1H3,(H,13,14,16).
What are the key properties of S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate?
S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate has a molecular weight of 264.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).