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

C15H11NO2S — CID 6368940

IUPAC(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C15H11NO2S/c1-10-4-6-11(7-5-10)9-12-15(17)18-14(16-12)13-3-2-8-19-13/h2-9H,1H3/b12-9+
InChIKeyBTLHYABNEAXPBA-FMIVXFBMSA-N
MW269.32 g/mol
LogP3.40
Rot. Bonds2

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

(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 6368940) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID6368940
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C15H11NO2S/c1-10-4-6-11(7-5-10)9-12-15(17)18-14(16-12)13-3-2-8-19-13/h2-9H,1H3/b12-9+
InChIKeyBTLHYABNEAXPBA-FMIVXFBMSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(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-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6488457
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
(4Z)-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313062
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2935495

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 6368940) is (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is Cc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is BTLHYABNEAXPBA-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10-4-6-11(7-5-10)9-12-15(17)18-14(16-12)13-3-2-8-19-13/h2-9H,1H3/b12-9+.
What are the key properties of (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 269.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 6368940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).