2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile

C20H12N2O3S — CID 70278158

IUPAC2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile
SMILESN#CC(C(=O)c1ccccc1)C(=O)c1onc2c1CSc1ccccc1-2
InChIInChI=1S/C20H12N2O3S/c21-10-14(18(23)12-6-2-1-3-7-12)19(24)20-15-11-26-16-9-5-4-8-13(16)17(15)22-25-20/h1-9,14H,11H2
InChIKeyQOZKWXXMLLUWFK-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.15
Rot. Bonds4

About 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile

2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile (PubChem CID 70278158) has the molecular formula C20H12N2O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile
PubChem CID70278158
Molecular FormulaC20H12N2O3S
Molecular Weight360.39 g/mol
Exact Mass360.06
IUPAC Name2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile
SMILESN#CC(C(=O)c1ccccc1)C(=O)c1onc2c1CSc1ccccc1-2
InChIInChI=1S/C20H12N2O3S/c21-10-14(18(23)12-6-2-1-3-7-12)19(24)20-15-11-26-16-9-5-4-8-13(16)17(15)22-25-20/h1-9,14H,11H2
InChIKeyQOZKWXXMLLUWFK-UHFFFAOYSA-N
XLogP4.15
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile?
The IUPAC name of 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile (CID 70278158) is 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile.
What is the SMILES notation for 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile?
The canonical SMILES for 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile is N#CC(C(=O)c1ccccc1)C(=O)c1onc2c1CSc1ccccc1-2.
What is the InChIKey of 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile?
The InChIKey is QOZKWXXMLLUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3S/c21-10-14(18(23)12-6-2-1-3-7-12)19(24)20-15-11-26-16-9-5-4-8-13(16)17(15)22-25-20/h1-9,14H,11H2.
What are the key properties of 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile?
2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile has a molecular weight of 360.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-oxo-3-(4H-thiochromeno[4,3-c][1,2]oxazol-3-yl)propanenitrile is sourced from PubChem (CID 70278158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).