(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one

C13H15NO2S — CID 66587635

IUPAC(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESCCCCCC1=NOC(=O)/C1=C\c1cccs1
InChIInChI=1S/C13H15NO2S/c1-2-3-4-7-12-11(13(15)16-14-12)9-10-6-5-8-17-10/h5-6,8-9H,2-4,7H2,1H3/b11-9-
InChIKeyITBJBWKLKFFOAU-LUAWRHEFSA-N
MW249.34 g/mol
LogP3.62
Rot. Bonds5

About (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one

(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (PubChem CID 66587635) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
PubChem CID66587635
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESCCCCCC1=NOC(=O)/C1=C\c1cccs1
InChIInChI=1S/C13H15NO2S/c1-2-3-4-7-12-11(13(15)16-14-12)9-10-6-5-8-17-10/h5-6,8-9H,2-4,7H2,1H3/b11-9-
InChIKeyITBJBWKLKFFOAU-LUAWRHEFSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-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 (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (CID 66587635) is (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is CCCCCC1=NOC(=O)/C1=C\c1cccs1.
What is the InChIKey of (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The InChIKey is ITBJBWKLKFFOAU-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-4-7-12-11(13(15)16-14-12)9-10-6-5-8-17-10/h5-6,8-9H,2-4,7H2,1H3/b11-9-.
What are the key properties of (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
(4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one has a molecular weight of 249.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-pentyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 66587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).