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

C25H17NO3S — CID 2183597

IUPAC(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C25H17NO3S/c27-25-22(26-24(29-25)23-12-5-13-30-23)15-17-6-3-10-20(14-17)28-16-19-9-4-8-18-7-1-2-11-21(18)19/h1-15H,16H2/b22-15+
InChIKeyTZCRAKGXSQKKNF-PXLXIMEGSA-N
MW411.48 g/mol
LogP5.82
Rot. Bonds5

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

(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2183597) has the molecular formula C25H17NO3S and a molecular weight of 411.48 g/mol. Its IUPAC name is (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2183597
Molecular FormulaC25H17NO3S
Molecular Weight411.48 g/mol
Exact Mass411.09
IUPAC Name(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C25H17NO3S/c27-25-22(26-24(29-25)23-12-5-13-30-23)15-17-6-3-10-20(14-17)28-16-19-9-4-8-18-7-1-2-11-21(18)19/h1-15H,16H2/b22-15+
InChIKeyTZCRAKGXSQKKNF-PXLXIMEGSA-N
XLogP5.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.82
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)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126189052
methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 159912770
(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600
2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191650
(4Z)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6091516
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875075

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2183597) is (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1.
What is the InChIKey of (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is TZCRAKGXSQKKNF-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H17NO3S/c27-25-22(26-24(29-25)23-12-5-13-30-23)15-17-6-3-10-20(14-17)28-16-19-9-4-8-18-7-1-2-11-21(18)19/h1-15H,16H2/b22-15+.
What are the key properties of (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 411.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2183597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).