2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

C10H9NO2S — CID 2747178

IUPAC2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2sccc2C)C(=O)O1
InChIInChI=1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3
InChIKeyAXLPLQOMVAFLKL-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.37
Rot. Bonds1

About 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2747178) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID2747178
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2sccc2C)C(=O)O1
InChIInChI=1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3
InChIKeyAXLPLQOMVAFLKL-UHFFFAOYSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 2747178) is 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is CC1=NC(=Cc2sccc2C)C(=O)O1.
What is the InChIKey of 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AXLPLQOMVAFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-3-4-14-9(6)5-8-10(12)13-7(2)11-8/h3-5H,1-2H3.
What are the key properties of 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 207.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).