(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

C16H11NO2S — CID 6952356

IUPAC(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cccs1
InChIInChI=1S/C16H11NO2S/c18-16-14(11-13-7-4-10-20-13)17-15(19-16)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+,14-11+
InChIKeyLJXHBMXIMGIDTL-HUKVCQRGSA-N
MW281.34 g/mol
LogP3.76
Rot. Bonds3

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

(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 6952356) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID6952356
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cccs1
InChIInChI=1S/C16H11NO2S/c18-16-14(11-13-7-4-10-20-13)17-15(19-16)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+,14-11+
InChIKeyLJXHBMXIMGIDTL-HUKVCQRGSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 6952356) is (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is LJXHBMXIMGIDTL-HUKVCQRGSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-16-14(11-13-7-4-10-20-13)17-15(19-16)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+,14-11+.
What are the key properties of (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 281.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-2-phenylethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6952356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).