5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one

C14H8N2O4S — CID 4522266

IUPAC5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)SC1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H
InChIKeyYYQCUUSNQFMUKO-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.25
Rot. Bonds3

About 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one

5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 4522266) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID4522266
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)SC1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H
InChIKeyYYQCUUSNQFMUKO-UHFFFAOYSA-N
XLogP3.25
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-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 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 4522266) is 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one is O=C1N=C(c2ccccc2)SC1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is YYQCUUSNQFMUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 300.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 4522266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).