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

C17H15NO3S — CID 108937063

IUPAC(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C17H15NO3S/c1-11(2)20-13-7-5-12(6-8-13)10-14-17(19)21-16(18-14)15-4-3-9-22-15/h3-11H,1-2H3/b14-10+
InChIKeyHGZGBVLRXXFKEU-GXDHUFHOSA-N
MW313.38 g/mol
LogP3.88
Rot. Bonds4

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

(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 108937063) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID108937063
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C17H15NO3S/c1-11(2)20-13-7-5-12(6-8-13)10-14-17(19)21-16(18-14)15-4-3-9-22-15/h3-11H,1-2H3/b14-10+
InChIKeyHGZGBVLRXXFKEU-GXDHUFHOSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.88
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

(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
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
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
2-[4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 833948
ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6488457
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191650
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937069

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 108937063) is (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is CC(C)Oc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is HGZGBVLRXXFKEU-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11(2)20-13-7-5-12(6-8-13)10-14-17(19)21-16(18-14)15-4-3-9-22-15/h3-11H,1-2H3/b14-10+.
What are the key properties of (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 313.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 108937063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).