4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one

C11H9NO2S — CID 3433110

IUPAC4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(c2cccs2)OC1=O
InChIInChI=1S/C11H9NO2S/c1-2-3-5-8-11(13)14-10(12-8)9-6-4-7-15-9/h2-7H,1H3
InChIKeyRYMWFUCBLUBIRM-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.51
Rot. Bonds2

About 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one

4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 3433110) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID3433110
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC=CC=C1N=C(c2cccs2)OC1=O
InChIInChI=1S/C11H9NO2S/c1-2-3-5-8-11(13)14-10(12-8)9-6-4-7-15-9/h2-7H,1H3
InChIKeyRYMWFUCBLUBIRM-UHFFFAOYSA-N
XLogP2.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.51
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

(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313076
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6001448
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
(4Z)-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313062
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one (CID 3433110) is 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one is CC=CC=C1N=C(c2cccs2)OC1=O.
What is the InChIKey of 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is RYMWFUCBLUBIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-2-3-5-8-11(13)14-10(12-8)9-6-4-7-15-9/h2-7H,1H3.
What are the key properties of 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one?
4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 219.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 3433110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).