[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

C21H13NO4S — CID 2280341

IUPAC[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C21H13NO4S/c23-20-17(22-19(26-20)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)25-21(24)18-10-5-11-27-18/h1-13H/b17-13+
InChIKeyXGNHKTIQNJGYJW-GHRIWEEISA-N
MW375.41 g/mol
LogP4.31
Rot. Bonds4

About [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate

[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2280341) has the molecular formula C21H13NO4S and a molecular weight of 375.41 g/mol. Its IUPAC name is [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID2280341
Molecular FormulaC21H13NO4S
Molecular Weight375.41 g/mol
Exact Mass375.06
IUPAC Name[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C21H13NO4S/c23-20-17(22-19(26-20)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)25-21(24)18-10-5-11-27-18/h1-13H/b17-13+
InChIKeyXGNHKTIQNJGYJW-GHRIWEEISA-N
XLogP4.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate 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-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 2280341) is [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is XGNHKTIQNJGYJW-GHRIWEEISA-N. The full InChI is InChI=1S/C21H13NO4S/c23-20-17(22-19(26-20)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)25-21(24)18-10-5-11-27-18/h1-13H/b17-13+.
What are the key properties of [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2280341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).