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

C16H13NO2S — CID 6257969

IUPAC(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)s1
InChIInChI=1S/C16H13NO2S/c1-2-12-8-9-13(20-12)10-14-16(18)19-15(17-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b14-10+
InChIKeyAQAWGAKUXDQQHR-GXDHUFHOSA-N
MW283.35 g/mol
LogP3.65
Rot. Bonds3

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

(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 6257969) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID6257969
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)s1
InChIInChI=1S/C16H13NO2S/c1-2-12-8-9-13(20-12)10-14-16(18)19-15(17-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b14-10+
InChIKeyAQAWGAKUXDQQHR-GXDHUFHOSA-N
XLogP3.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.65
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-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
4-[(5-methoxythiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2732460
4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4074897
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[(5-chlorothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 17478121
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3956809
(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 2465989
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 6257969) is (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is CCc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)s1.
What is the InChIKey of (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is AQAWGAKUXDQQHR-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-2-12-8-9-13(20-12)10-14-16(18)19-15(17-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b14-10+.
What are the key properties of (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 283.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 6257969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).