4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C14H8N2O4S — CID 3877300

IUPAC4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=NC1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O4S/c17-14-11(15-13(20-14)12-2-1-7-21-12)8-9-3-5-10(6-4-9)16(18)19/h1-8H
InChIKeyFLUSQCUTNSNZDI-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.00
Rot. Bonds3

About 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 3877300) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID3877300
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=NC1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O4S/c17-14-11(15-13(20-14)12-2-1-7-21-12)8-9-3-5-10(6-4-9)16(18)19/h1-8H
InChIKeyFLUSQCUTNSNZDI-UHFFFAOYSA-N
XLogP3.00
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-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

Related Compounds

(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2031253
(4Z)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 3877300) is 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=NC1=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is FLUSQCUTNSNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-14-11(15-13(20-14)12-2-1-7-21-12)8-9-3-5-10(6-4-9)16(18)19/h1-8H.
What are the key properties of 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 300.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 3877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).