3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole

C13H10BrNOS — CID 91473321

IUPAC3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole
SMILESBrC1=CC(c2cc(-c3ccccc3)cs2)ON1
InChIInChI=1S/C13H10BrNOS/c14-13-7-11(16-15-13)12-6-10(8-17-12)9-4-2-1-3-5-9/h1-8,11,15H
InChIKeyRHPQXOXPKKGWID-UHFFFAOYSA-N
MW308.20 g/mol
LogP4.23
Rot. Bonds2

About 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole

3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole (PubChem CID 91473321) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole
PubChem CID91473321
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole
SMILESBrC1=CC(c2cc(-c3ccccc3)cs2)ON1
InChIInChI=1S/C13H10BrNOS/c14-13-7-11(16-15-13)12-6-10(8-17-12)9-4-2-1-3-5-9/h1-8,11,15H
InChIKeyRHPQXOXPKKGWID-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole 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-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole (CID 91473321) is 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole is BrC1=CC(c2cc(-c3ccccc3)cs2)ON1.
What is the InChIKey of 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole?
The InChIKey is RHPQXOXPKKGWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNOS/c14-13-7-11(16-15-13)12-6-10(8-17-12)9-4-2-1-3-5-9/h1-8,11,15H.
What are the key properties of 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole?
3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole has a molecular weight of 308.20 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-phenylthiophen-2-yl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91473321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).