4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one

C10H9NO2S — CID 6488952

IUPAC4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC(C)=C1N=C(c2cccs2)OC1=O
InChIInChI=1S/C10H9NO2S/c1-6(2)8-10(12)13-9(11-8)7-4-3-5-14-7/h3-5H,1-2H3
InChIKeyNLDRZAZTBYAUDK-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.35
Rot. Bonds1

About 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one

4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 6488952) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID6488952
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC(C)=C1N=C(c2cccs2)OC1=O
InChIInChI=1S/C10H9NO2S/c1-6(2)8-10(12)13-9(11-8)7-4-3-5-14-7/h3-5H,1-2H3
InChIKeyNLDRZAZTBYAUDK-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one (CID 6488952) is 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one is CC(C)=C1N=C(c2cccs2)OC1=O.
What is the InChIKey of 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is NLDRZAZTBYAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6(2)8-10(12)13-9(11-8)7-4-3-5-14-7/h3-5H,1-2H3.
What are the key properties of 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 207.25 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylidene-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 6488952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).