2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

C17H13NO2S — CID 3256122

IUPAC2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C=CC2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C17H13NO2S/c1-12-4-6-13(7-5-12)8-9-16-18-15(17(19)20-16)11-14-3-2-10-21-14/h2-11H,1H3
InChIKeyWRUKJYVCOPOUOO-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.07
Rot. Bonds3

About 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 3256122) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID3256122
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C=CC2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C17H13NO2S/c1-12-4-6-13(7-5-12)8-9-16-18-15(17(19)20-16)11-14-3-2-10-21-14/h2-11H,1H3
InChIKeyWRUKJYVCOPOUOO-UHFFFAOYSA-N
XLogP4.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.07
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-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5218050
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3331268
[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 54557514
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6368377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 3256122) is 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is Cc1ccc(C=CC2=NC(=Cc3cccs3)C(=O)O2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is WRUKJYVCOPOUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-12-4-6-13(7-5-12)8-9-16-18-15(17(19)20-16)11-14-3-2-10-21-14/h2-11H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 295.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3256122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).