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

C15H11NO2S2 — CID 2365519

IUPAC(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C15H11NO2S2/c1-19-11-6-4-10(5-7-11)9-12-15(17)18-14(16-12)13-3-2-8-20-13/h2-9H,1H3/b12-9+
InChIKeyWIZSMTDGKUDJPE-FMIVXFBMSA-N
MW301.39 g/mol
LogP3.81
Rot. Bonds3

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

(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2365519) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2365519
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C15H11NO2S2/c1-19-11-6-4-10(5-7-11)9-12-15(17)18-14(16-12)13-3-2-8-20-13/h2-9H,1H3/b12-9+
InChIKeyWIZSMTDGKUDJPE-FMIVXFBMSA-N
XLogP3.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(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
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
(4Z)-4-[(5-fluoro-3-pyridinyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 58533671
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2365519) is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is CSc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is WIZSMTDGKUDJPE-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H11NO2S2/c1-19-11-6-4-10(5-7-11)9-12-15(17)18-14(16-12)13-3-2-8-20-13/h2-9H,1H3/b12-9+.
What are the key properties of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 301.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2365519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).