3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one

C14H17NO2S — CID 66587670

IUPAC3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one
SMILESCCCCCC1=NOC(=O)C1/C=C/c1cccs1
InChIInChI=1S/C14H17NO2S/c1-2-3-4-7-13-12(14(16)17-15-13)9-8-11-6-5-10-18-11/h5-6,8-10,12H,2-4,7H2,1H3/b9-8+
InChIKeyJTNIGDHBELQKMX-CMDGGOBGSA-N
MW263.36 g/mol
LogP3.87
Rot. Bonds6

About 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one

3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one (PubChem CID 66587670) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one
PubChem CID66587670
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one
SMILESCCCCCC1=NOC(=O)C1/C=C/c1cccs1
InChIInChI=1S/C14H17NO2S/c1-2-3-4-7-13-12(14(16)17-15-13)9-8-11-6-5-10-18-11/h5-6,8-10,12H,2-4,7H2,1H3/b9-8+
InChIKeyJTNIGDHBELQKMX-CMDGGOBGSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one (CID 66587670) is 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one is CCCCCC1=NOC(=O)C1/C=C/c1cccs1.
What is the InChIKey of 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one?
The InChIKey is JTNIGDHBELQKMX-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-3-4-7-13-12(14(16)17-15-13)9-8-11-6-5-10-18-11/h5-6,8-10,12H,2-4,7H2,1H3/b9-8+.
What are the key properties of 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one?
3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one has a molecular weight of 263.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4-[(E)-2-thiophen-2-ylethenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 66587670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).